5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 114541248

IUPAC5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1(C)CCC(Nc2ccc(C(F)(F)F)c(C(=O)O)c2)C1
InChIInChI=1S/C15H18F3NO2/c1-14(2)6-5-10(8-14)19-9-3-4-12(15(16,17)18)11(7-9)13(20)21/h3-4,7,10,19H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyPVGKYCGAFKLQAU-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.39
Rot. Bonds3

About 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid

5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 114541248) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid
PubChem CID114541248
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1(C)CCC(Nc2ccc(C(F)(F)F)c(C(=O)O)c2)C1
InChIInChI=1S/C15H18F3NO2/c1-14(2)6-5-10(8-14)19-9-3-4-12(15(16,17)18)11(7-9)13(20)21/h3-4,7,10,19H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyPVGKYCGAFKLQAU-UHFFFAOYSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid (CID 114541248) is 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid is CC1(C)CCC(Nc2ccc(C(F)(F)F)c(C(=O)O)c2)C1.
What is the InChIKey of 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is PVGKYCGAFKLQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2)6-5-10(8-14)19-9-3-4-12(15(16,17)18)11(7-9)13(20)21/h3-4,7,10,19H,5-6,8H2,1-2H3,(H,20,21).
What are the key properties of 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid?
5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 114541248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).