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

C17H14F2O — CID 132577802

IUPAC4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
SMILESCc1ccc(C(=O)CC(=C(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H14F2O/c1-12-7-9-14(10-8-12)16(20)11-15(17(18)19)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyYHKOZBGBTRNDQL-UHFFFAOYSA-N
MW272.29 g/mol
LogP4.88
Rot. Bonds4

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

4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one (PubChem CID 132577802) has the molecular formula C17H14F2O and a molecular weight of 272.29 g/mol. Its IUPAC name is 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
PubChem CID132577802
Molecular FormulaC17H14F2O
Molecular Weight272.29 g/mol
Exact Mass272.10
IUPAC Name4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
SMILESCc1ccc(C(=O)CC(=C(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H14F2O/c1-12-7-9-14(10-8-12)16(20)11-15(17(18)19)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyYHKOZBGBTRNDQL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one
CID 132577797
(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one
CID 175548493
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-(2,2-difluoro-1-phenylethenyl)-4-methylbenzene
CID 101461718
(Z)-1,5-bis(4-fluorophenyl)-2-methyl-3-phenylpent-2-ene-1,5-dione
CID 26974088
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
2-(4-methylanilino)-1-phenylethanone
CID 4230722

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one?
The IUPAC name of 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one (CID 132577802) is 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one.
What is the SMILES notation for 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one?
The canonical SMILES for 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one is Cc1ccc(C(=O)CC(=C(F)F)c2ccccc2)cc1.
What is the InChIKey of 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one?
The InChIKey is YHKOZBGBTRNDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O/c1-12-7-9-14(10-8-12)16(20)11-15(17(18)19)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one?
4,4-difluoro-1-(4-methylphenyl)-3-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-1-(4-methylphenyl)-3-phenylbut-3-en-1-one is sourced from PubChem (CID 132577802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).