2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid

C12H14F3NO2 — CID 62648084

IUPAC2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-3-10(11(17)18)16(2)9-6-4-8(5-7-9)12(13,14)15/h4-7,10H,3H2,1-2H3,(H,17,18)
InChIKeyQYBOFUWFVCFDMX-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.00
Rot. Bonds4

About 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid

2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 62648084) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID62648084
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-3-10(11(17)18)16(2)9-6-4-8(5-7-9)12(13,14)15/h4-7,10H,3H2,1-2H3,(H,17,18)
InChIKeyQYBOFUWFVCFDMX-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
CID 100520434
1-[N-methyl-4-(trifluoromethyl)anilino]butan-2-ol
CID 167467620
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 83630391
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
2-ethylsulfanyl-N-methyl-4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 118035681
2-amino-N-methyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 83538987
2-[N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 55136889

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid (CID 62648084) is 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid is CCC(C(=O)O)N(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is QYBOFUWFVCFDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-10(11(17)18)16(2)9-6-4-8(5-7-9)12(13,14)15/h4-7,10H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 261.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 62648084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).