3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one

C22H16Cl2F2O — CID 156695080

IUPAC3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one
SMILESCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C22H16Cl2F2O/c1-21(16-7-11-18(23)12-8-16,17-9-13-19(24)14-10-17)22(25,26)20(27)15-5-3-2-4-6-15/h2-14H,1H3
InChIKeySIGVJIHHIFVNJN-UHFFFAOYSA-N
MW405.27 g/mol
LogP6.82
Rot. Bonds5

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

3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one (PubChem CID 156695080) has the molecular formula C22H16Cl2F2O and a molecular weight of 405.27 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one
PubChem CID156695080
Molecular FormulaC22H16Cl2F2O
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one
SMILESCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C22H16Cl2F2O/c1-21(16-7-11-18(23)12-8-16,17-9-13-19(24)14-10-17)22(25,26)20(27)15-5-3-2-4-6-15/h2-14H,1H3
InChIKeySIGVJIHHIFVNJN-UHFFFAOYSA-N
XLogP6.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
2,2-bis(4-chlorophenyl)-1-phenyl-2-sulfanylethanone
CID 18982559
2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione
CID 167435249
(3R)-3-(4-chlorophenyl)-3-fluorobutan-2-one
CID 125488677
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
2,2,4,4,4-pentafluoro-3-hydroxy-1,3-diphenylbutan-1-one
CID 10520428
3,3-difluoro-2-methyl-2-(4-methylphenyl)-1-phenylpropan-1-one
CID 151177230
2-(3-chlorophenyl)-2,2-difluoro-1-phenylethanone
CID 167455502
1-(4-chlorophenyl)-2-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 118130022
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
3,3-bis(4-chlorophenyl)-2-fluoro-2-(hydroxymethyl)butanamide
CID 57226302
4-chlorobenzoic acid;fluoromethane
CID 174932068

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one?
The IUPAC name of 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one (CID 156695080) is 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one?
The canonical SMILES for 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one is CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one?
The InChIKey is SIGVJIHHIFVNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2O/c1-21(16-7-11-18(23)12-8-16,17-9-13-19(24)14-10-17)22(25,26)20(27)15-5-3-2-4-6-15/h2-14H,1H3.
What are the key properties of 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one?
3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one has a molecular weight of 405.27 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one is sourced from PubChem (CID 156695080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).