1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one

C11H11ClF2O — CID 130605207

IUPAC1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)C(C)(F)F
InChIInChI=1S/C11H11ClF2O/c1-7(11(2,13)14)10(15)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyAELNQTSUOVXTJV-UHFFFAOYSA-N
MW232.66 g/mol
LogP3.81
Rot. Bonds3

About 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one

1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one (PubChem CID 130605207) has the molecular formula C11H11ClF2O and a molecular weight of 232.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one
PubChem CID130605207
Molecular FormulaC11H11ClF2O
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)C(C)(F)F
InChIInChI=1S/C11H11ClF2O/c1-7(11(2,13)14)10(15)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyAELNQTSUOVXTJV-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione
CID 15903801
(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
4-chlorobenzoic acid;fluoromethane
CID 174932068
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
1-(4-chlorophenyl)-2-[methyl(2-methylbutan-2-yl)amino]propan-1-one
CID 63964851
(2R)-1,2-bis(4-chlorophenyl)-4,4,4-trifluorobutan-1-one
CID 164684484

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one (CID 130605207) is 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one is CC(C(=O)c1ccc(Cl)cc1)C(C)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one?
The InChIKey is AELNQTSUOVXTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O/c1-7(11(2,13)14)10(15)8-3-5-9(12)6-4-8/h3-7H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one?
1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one has a molecular weight of 232.66 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one is sourced from PubChem (CID 130605207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).