5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid

C14H16F3NO2 — CID 117221551

IUPAC5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(CNC2CCCC2)ccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-6-5-9(7-11(12)13(19)20)8-18-10-3-1-2-4-10/h5-7,10,18H,1-4,8H2,(H,19,20)
InChIKeyVCTSUHNKWRPJHA-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.44
Rot. Bonds4

About 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid

5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 117221551) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid
PubChem CID117221551
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(CNC2CCCC2)ccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-6-5-9(7-11(12)13(19)20)8-18-10-3-1-2-4-10/h5-7,10,18H,1-4,8H2,(H,19,20)
InChIKeyVCTSUHNKWRPJHA-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
4-[(cyclobutylamino)methyl]-2-(trifluoromethyl)phenol
CID 117219993
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
CID 115050580
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
4-(cyclohexylamino)-2-(trifluoromethyl)benzoic acid
CID 62711963
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxamide
CID 143080621
N-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 63319851
N-[2-(cycloheptylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119619762

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid (CID 117221551) is 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(CNC2CCCC2)ccc1C(F)(F)F.
What is the InChIKey of 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is VCTSUHNKWRPJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)12-6-5-9(7-11(12)13(19)20)8-18-10-3-1-2-4-10/h5-7,10,18H,1-4,8H2,(H,19,20).
What are the key properties of 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid?
5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 117221551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).