2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid

C13H14ClF3O2 — CID 57022881

IUPAC2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid
SMILESCCCC(C(C(=O)O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H14ClF3O2/c1-2-3-10(13(15,16)17)11(12(18)19)8-4-6-9(14)7-5-8/h4-7,10-11H,2-3H2,1H3,(H,18,19)
InChIKeyBALSIUDBNCFEQY-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.49
Rot. Bonds5

About 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid

2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid (PubChem CID 57022881) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid
PubChem CID57022881
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid
SMILESCCCC(C(C(=O)O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H14ClF3O2/c1-2-3-10(13(15,16)17)11(12(18)19)8-4-6-9(14)7-5-8/h4-7,10-11H,2-3H2,1H3,(H,18,19)
InChIKeyBALSIUDBNCFEQY-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid
CID 175517588
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
1-chloro-4-[1-(4-fluorophenyl)butyl]benzene
CID 143326829
2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
CID 70574673
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103257205
2-amino-3-(4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 53402028

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid (CID 57022881) is 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid is CCCC(C(C(=O)O)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid?
The InChIKey is BALSIUDBNCFEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c1-2-3-10(13(15,16)17)11(12(18)19)8-4-6-9(14)7-5-8/h4-7,10-11H,2-3H2,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid?
2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid has a molecular weight of 294.70 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 57022881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).