Name: Name:1,1,1-Trifluoro-4-phenylbut-3-en-2-one
Brand: Angene
SKU: AG008FNU
Rating: 90 (10 reviews)

1,1,1-Trifluoro-4-phenylbut-3-en-2-one

CAS No.:

86571-25-7

Catalog Number:

AG008FNU

Molecular Formula:

C10H7F3O

Molecular Weight:

200.1572

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Product Description

Catalog Number:

AG008FNU

Chemical Name:

1,1,1-Trifluoro-4-phenylbut-3-en-2-one

CAS Number:

86571-25-7

Molecular Formula:

C10H7F3O

Molecular Weight:

200.1572

MDL Number:

MFCD00192532

IUPAC Name:

(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

InChI:

InChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+

InChI Key:

ADEYYFREIBSWFP-VOTSOKGWSA-N

SMILES:

O=C(C(F)(F)F)/C=C/c1ccccc1

Properties

Complexity:

224

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

200.045g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

200.16g/mol

Monoisotopic Mass:

200.045g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.2

Literature

Title	Journal
Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones.	Bioorganic & medicinal chemistry letters 20020902