4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid

C13H15F2NO2 — CID 117390771

IUPAC4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
SMILESNCC1(c2cc(F)c(C(=O)O)c(F)c2)CCCC1
InChIInChI=1S/C13H15F2NO2/c14-9-5-8(6-10(15)11(9)12(17)18)13(7-16)3-1-2-4-13/h5-6H,1-4,7,16H2,(H,17,18)
InChIKeyYHXXYAQTDIDENE-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.43
Rot. Bonds3

About 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid

4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid (PubChem CID 117390771) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
PubChem CID117390771
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
SMILESNCC1(c2cc(F)c(C(=O)O)c(F)c2)CCCC1
InChIInChI=1S/C13H15F2NO2/c14-9-5-8(6-10(15)11(9)12(17)18)13(7-16)3-1-2-4-13/h5-6H,1-4,7,16H2,(H,17,18)
InChIKeyYHXXYAQTDIDENE-UHFFFAOYSA-N
XLogP2.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
CID 117426291
5-[1-(aminomethyl)cyclohexyl]-3-fluoro-2-hydroxybenzoic acid
CID 117421573
5-[1-(aminomethyl)cyclopentyl]-3-fluoro-2-methoxybenzoic acid
CID 117421579
4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid
CID 117390717
5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117326286
5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid
CID 117385602
[1-(3,5-difluoro-4-methylphenyl)cyclohexyl]methanamine
CID 117351218
5-[1-(aminomethyl)cyclopentyl]-2-bromo-3-fluorophenol
CID 84814384
[1-(3-fluoro-4,5-dimethylphenyl)cyclopentyl]methanamine
CID 84788177
4-[1-(aminomethyl)cyclopropyl]-2,6-difluorophenol
CID 84775167
5-[1-(aminomethyl)cyclobutyl]-2,3-difluoroaniline
CID 117113164
[1-[3,5-difluoro-4-(methoxymethyl)phenyl]cyclopentyl]methanamine
CID 117391287

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid (CID 117390771) is 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid is NCC1(c2cc(F)c(C(=O)O)c(F)c2)CCCC1.
What is the InChIKey of 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid?
The InChIKey is YHXXYAQTDIDENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-9-5-8(6-10(15)11(9)12(17)18)13(7-16)3-1-2-4-13/h5-6H,1-4,7,16H2,(H,17,18).
What are the key properties of 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid?
4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid has a molecular weight of 255.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 117390771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).