2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid

C13H16F3NO2 — CID 65224223

IUPAC2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid
SMILESCCCC(CNc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-2-3-9(12(18)19)8-17-11-6-4-10(5-7-11)13(14,15)16/h4-7,9,17H,2-3,8H2,1H3,(H,18,19)
InChIKeyGORZEGHPILYOCD-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.62
Rot. Bonds6

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

2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid (PubChem CID 65224223) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid
PubChem CID65224223
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid
SMILESCCCC(CNc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-2-3-9(12(18)19)8-17-11-6-4-10(5-7-11)13(14,15)16/h4-7,9,17H,2-3,8H2,1H3,(H,18,19)
InChIKeyGORZEGHPILYOCD-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

2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pentanoic acid
CID 65224425
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
4-(anilinomethyl)heptan-3-one
CID 101071391
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
N-(2,3-dimethylbutyl)-4-(trifluoromethyl)aniline
CID 64597564
1-[4-(trifluoromethyl)anilino]pentan-3-one
CID 154015684
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
CID 107475108
2-[[[2-(methylcarbamoyl)-4-pyridinyl]amino]methyl]pentanoic acid
CID 65224219
2-[4-(trifluoromethyl)anilino]butanamide
CID 55130262
1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115450323
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid (CID 65224223) is 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid is CCCC(CNc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid?
The InChIKey is GORZEGHPILYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-3-9(12(18)19)8-17-11-6-4-10(5-7-11)13(14,15)16/h4-7,9,17H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid?
2-[[4-(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 2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid is sourced from PubChem (CID 65224223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).