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

C12H13F4NO2 — CID 107303239

IUPAC4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H13F4NO2/c1-17(6-2-3-11(18)19)10-5-4-8(7-9(10)13)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeySECLLWBJBBGZML-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.15
Rot. Bonds5

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

4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 107303239) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID107303239
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H13F4NO2/c1-17(6-2-3-11(18)19)10-5-4-8(7-9(10)13)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeySECLLWBJBBGZML-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid
CID 60986639
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
CID 107304112
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 115596387
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
CID 62375711

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid (CID 107303239) is 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid is CN(CCCC(=O)O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is SECLLWBJBBGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-17(6-2-3-11(18)19)10-5-4-8(7-9(10)13)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid?
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 279.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 107303239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).