4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid

C12H14F3NO3 — CID 119135300

IUPAC4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
SMILESCN(CCCC(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-16(7-3-6-11(17)18)9-4-2-5-10(8-9)19-12(13,14)15/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyPBWZUSFWRGHPEA-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.89
Rot. Bonds6

About 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid

4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid (PubChem CID 119135300) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
PubChem CID119135300
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
SMILESCN(CCCC(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-16(7-3-6-11(17)18)9-4-2-5-10(8-9)19-12(13,14)15/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyPBWZUSFWRGHPEA-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxy-N-methylanilino)butanoic acid
CID 103828767
5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
4-(3-methoxy-N-methylanilino)butanehydrazide
CID 63583591
N-nonan-5-yl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 71106762
N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 18736042
2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
CID 43318577
3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120516436
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
CID 142120917
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
6-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]hexanamide
CID 167849259

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid?
The IUPAC name of 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid (CID 119135300) is 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid.
What is the SMILES notation for 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid?
The canonical SMILES for 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid is CN(CCCC(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid?
The InChIKey is PBWZUSFWRGHPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-16(7-3-6-11(17)18)9-4-2-5-10(8-9)19-12(13,14)15/h2,4-5,8H,3,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid?
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid is sourced from PubChem (CID 119135300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).