3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid

C12H14F3NO2 — CID 66480950

IUPAC3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
SMILESCc1ccc(C(F)(F)F)cc1NC(C)CC(=O)O
InChIInChI=1S/C12H14F3NO2/c1-7-3-4-9(12(13,14)15)6-10(7)16-8(2)5-11(17)18/h3-4,6,8,16H,5H2,1-2H3,(H,17,18)
InChIKeyJWEZKLHZGVBCFK-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.29
Rot. Bonds4

About 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid

3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid (PubChem CID 66480950) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
PubChem CID66480950
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
SMILESCc1ccc(C(F)(F)F)cc1NC(C)CC(=O)O
InChIInChI=1S/C12H14F3NO2/c1-7-3-4-9(12(13,14)15)6-10(7)16-8(2)5-11(17)18/h3-4,6,8,16H,5H2,1-2H3,(H,17,18)
InChIKeyJWEZKLHZGVBCFK-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 114042821
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
2-methyl-N-pentan-2-yl-5-(trifluoromethyl)aniline
CID 66481332
2-methyl-N-(6,6,6-trifluorohexan-2-yl)-5-(trifluoromethyl)aniline
CID 116534878
N-butan-2-yl-2-[2-methyl-5-(trifluoromethyl)anilino]acetamide
CID 66476966
2-methyl-N-octan-2-yl-5-(trifluoromethyl)aniline
CID 66480732
3-[2-methyl-5-(trifluoromethyl)anilino]-N-propan-2-ylpropanamide
CID 66481346
2-methyl-N-(3-methylpentan-2-yl)-5-(trifluoromethyl)aniline
CID 66478753
3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774
1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 66479358
(2S)-1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 106932273
N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline
CID 107907236

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid (CID 66480950) is 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid is Cc1ccc(C(F)(F)F)cc1NC(C)CC(=O)O.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is JWEZKLHZGVBCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7-3-4-9(12(13,14)15)6-10(7)16-8(2)5-11(17)18/h3-4,6,8,16H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid?
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 261.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 66480950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).