4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one

C17H14F2O — CID 132577797

IUPAC4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one
SMILESCc1cccc(C(CC(=O)c2ccccc2)=C(F)F)c1
InChIInChI=1S/C17H14F2O/c1-12-6-5-9-14(10-12)15(17(18)19)11-16(20)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyVSJZMZPOMMEGEB-UHFFFAOYSA-N
MW272.29 g/mol
LogP4.88
Rot. Bonds4

About 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one

4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one (PubChem CID 132577797) has the molecular formula C17H14F2O and a molecular weight of 272.29 g/mol. Its IUPAC name is 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one
PubChem CID132577797
Molecular FormulaC17H14F2O
Molecular Weight272.29 g/mol
Exact Mass272.10
IUPAC Name4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one
SMILESCc1cccc(C(CC(=O)c2ccccc2)=C(F)F)c1
InChIInChI=1S/C17H14F2O/c1-12-6-5-9-14(10-12)15(17(18)19)11-16(20)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyVSJZMZPOMMEGEB-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
CID 132577802
3-methyl-N-phenacylbenzamide
CID 3417494
bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid
CID 7418
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one
CID 175548493
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
2-(3-methylbenzoyl)benzoic acid
CID 2801746
4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione
CID 59099384

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one?
The IUPAC name of 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one (CID 132577797) is 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one.
What is the SMILES notation for 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one?
The canonical SMILES for 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one is Cc1cccc(C(CC(=O)c2ccccc2)=C(F)F)c1.
What is the InChIKey of 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one?
The InChIKey is VSJZMZPOMMEGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O/c1-12-6-5-9-14(10-12)15(17(18)19)11-16(20)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one?
4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one has a molecular weight of 272.29 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one is sourced from PubChem (CID 132577797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).