3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid

C13H16F3NO2 — CID 81067136

IUPAC3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
SMILESCCC(CNc1ccccc1C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H16F3NO2/c1-2-9(7-12(18)19)8-17-11-6-4-3-5-10(11)13(14,15)16/h3-6,9,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyMGUCEJQWRHPWTN-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.62
Rot. Bonds6

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

3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid (PubChem CID 81067136) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
PubChem CID81067136
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
SMILESCCC(CNc1ccccc1C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H16F3NO2/c1-2-9(7-12(18)19)8-17-11-6-4-3-5-10(11)13(14,15)16/h3-6,9,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyMGUCEJQWRHPWTN-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(trifluoromethyl)anilino]butan-2-ol
CID 60887085
2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
3-ethyl-1-[2-(trifluoromethyl)anilino]pentan-2-ol
CID 106287816
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
2-N,2-N-dimethyl-1-N-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 62315286
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
3-[[(2-methoxyphenyl)carbamoylamino]methyl]pentanoic acid
CID 81066539

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid (CID 81067136) is 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid is CCC(CNc1ccccc1C(F)(F)F)CC(=O)O.
What is the InChIKey of 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid?
The InChIKey is MGUCEJQWRHPWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-9(7-12(18)19)8-17-11-6-4-3-5-10(11)13(14,15)16/h3-6,9,17H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid?
3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid is sourced from PubChem (CID 81067136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).