2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid

C11H9ClF4O2 — CID 76742081

IUPAC2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(C(C(=O)O)c1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O2/c1-5(11(14,15)16)9(10(17)18)6-2-3-7(12)8(13)4-6/h2-5,9H,1H3,(H,17,18)
InChIKeyBKOHKVYWXVZLEC-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.85
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid

2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid (PubChem CID 76742081) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
PubChem CID76742081
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(C(C(=O)O)c1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O2/c1-5(11(14,15)16)9(10(17)18)6-2-3-7(12)8(13)4-6/h2-5,9H,1H3,(H,17,18)
InChIKeyBKOHKVYWXVZLEC-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455491
4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
CID 146050157
(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 83043073
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
CID 58288347
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-phenylacetic acid
CID 83058705
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid (CID 76742081) is 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid is CC(C(C(=O)O)c1ccc(Cl)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The InChIKey is BKOHKVYWXVZLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c1-5(11(14,15)16)9(10(17)18)6-2-3-7(12)8(13)4-6/h2-5,9H,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid has a molecular weight of 284.64 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid is sourced from PubChem (CID 76742081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).