4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one

C17H11BrClF5O — CID 147841288

IUPAC4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CCC(F)(F)c1ccc(Br)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11BrClF5O/c18-10-5-6-13(14(19)9-10)16(20,21)8-7-15(25)11-3-1-2-4-12(11)17(22,23)24/h1-6,9H,7-8H2
InChIKeyHTAFVCGZQDAWJN-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.88
Rot. Bonds5

About 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one

4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 147841288) has the molecular formula C17H11BrClF5O and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID147841288
Molecular FormulaC17H11BrClF5O
Molecular Weight441.62 g/mol
Exact Mass439.96
IUPAC Name4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CCC(F)(F)c1ccc(Br)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11BrClF5O/c18-10-5-6-13(14(19)9-10)16(20,21)8-7-15(25)11-3-1-2-4-12(11)17(22,23)24/h1-6,9H,7-8H2
InChIKeyHTAFVCGZQDAWJN-UHFFFAOYSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
2-(2,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63411438
2-(4-bromo-2-chlorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 134690956
1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione
CID 90363452
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
(3,5-dibromophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 107976795
(2,5-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344618
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344485
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073
3-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114973258
2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
CID 18541433
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one (CID 147841288) is 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one is O=C(CCC(F)(F)c1ccc(Br)cc1Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is HTAFVCGZQDAWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF5O/c18-10-5-6-13(14(19)9-10)16(20,21)8-7-15(25)11-3-1-2-4-12(11)17(22,23)24/h1-6,9H,7-8H2.
What are the key properties of 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one?
4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 441.62 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenyl)-4,4-difluoro-1-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 147841288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).