1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one

C17H14ClF3O — CID 146008511

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H14ClF3O/c1-2-13(11-6-4-3-5-7-11)16(22)12-8-9-15(18)14(10-12)17(19,20)21/h3-10,13H,2H2,1H3
InChIKeyILQZKFBTPBUFLW-UHFFFAOYSA-N
MW326.75 g/mol
LogP5.74
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one

1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one (PubChem CID 146008511) has the molecular formula C17H14ClF3O and a molecular weight of 326.75 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one
PubChem CID146008511
Molecular FormulaC17H14ClF3O
Molecular Weight326.75 g/mol
Exact Mass326.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H14ClF3O/c1-2-13(11-6-4-3-5-7-11)16(22)12-8-9-15(18)14(10-12)17(19,20)21/h3-10,13H,2H2,1H3
InChIKeyILQZKFBTPBUFLW-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.75
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-3-fluorophenyl)-2-phenylbutan-1-one
CID 146005749
1-(4-chloro-3-ethylphenyl)-2-phenylbutan-1-one
CID 146008361
1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
CID 146009774
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
(2S)-1-(3-hydroxyphenyl)-2-phenylbutan-1-one
CID 125480458
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
1-(4-fluoro-3-methoxyphenyl)-2-phenylbutan-1-one
CID 146006844
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 56616467
1-(2-chloro-5-methoxyphenyl)-2-phenylbutan-1-one
CID 146009638
1-(1,3-dihydro-2-benzofuran-5-yl)-2-phenylbutan-1-one
CID 63021260
1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one (CID 146008511) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one is CCC(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one?
The InChIKey is ILQZKFBTPBUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O/c1-2-13(11-6-4-3-5-7-11)16(22)12-8-9-15(18)14(10-12)17(19,20)21/h3-10,13H,2H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one?
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one has a molecular weight of 326.75 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one is sourced from PubChem (CID 146008511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).