4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 107420706

IUPAC4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
SMILESCC1CCCC1CNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-9-3-2-4-10(9)8-19-11-5-6-12(14(20)21)13(7-11)15(16,17)18/h5-7,9-10,19H,2-4,8H2,1H3,(H,20,21)
InChIKeyRERMWKMYHZWTQA-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.25
Rot. Bonds4

About 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid

4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid (PubChem CID 107420706) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
PubChem CID107420706
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
SMILESCC1CCCC1CNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-9-3-2-4-10(9)8-19-11-5-6-12(14(20)21)13(7-11)15(16,17)18/h5-7,9-10,19H,2-4,8H2,1H3,(H,20,21)
InChIKeyRERMWKMYHZWTQA-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511718
2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 104500472
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107419155
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
1-[4-[(2-methylcyclopentyl)methylamino]phenyl]ethanone
CID 107419214
3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107418977
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 81303992

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid (CID 107420706) is 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid is CC1CCCC1CNc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is RERMWKMYHZWTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-9-3-2-4-10(9)8-19-11-5-6-12(14(20)21)13(7-11)15(16,17)18/h5-7,9-10,19H,2-4,8H2,1H3,(H,20,21).
What are the key properties of 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid?
4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 107420706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).