3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid

C11H11ClF3NO2 — CID 55234535

IUPAC3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3NO2/c1-6(4-10(17)18)16-9-3-2-7(5-8(9)12)11(13,14)15/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyBHWVHTGMPRHHNL-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.63
Rot. Bonds4

About 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid

3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 55234535) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID55234535
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3NO2/c1-6(4-10(17)18)16-9-3-2-7(5-8(9)12)11(13,14)15/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyBHWVHTGMPRHHNL-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 114042821
(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
CID 103250830
2-[2-chloro-4-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 63668275
2-[2-chloro-4-(trifluoromethyl)anilino]-N-propylpropanamide
CID 63668958
N-[2-chloro-4-(trifluoromethyl)phenyl]-3-(ethylamino)butanamide
CID 62838644
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
3-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726951
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
CID 103250837

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid (CID 55234535) is 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid is CC(CC(=O)O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is BHWVHTGMPRHHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-6(4-10(17)18)16-9-3-2-7(5-8(9)12)11(13,14)15/h2-3,5-6,16H,4H2,1H3,(H,17,18).
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid?
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 281.66 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 55234535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).