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

C14H17F2NO2 — CID 117426291

IUPAC4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
SMILESNCC1(c2cc(F)c(C(=O)O)c(F)c2)CCCCC1
InChIInChI=1S/C14H17F2NO2/c15-10-6-9(7-11(16)12(10)13(18)19)14(8-17)4-2-1-3-5-14/h6-7H,1-5,8,17H2,(H,18,19)
InChIKeyWLTUIYGUTVSENC-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.82
Rot. Bonds3

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

4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid (PubChem CID 117426291) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
PubChem CID117426291
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
SMILESNCC1(c2cc(F)c(C(=O)O)c(F)c2)CCCCC1
InChIInChI=1S/C14H17F2NO2/c15-10-6-9(7-11(16)12(10)13(18)19)14(8-17)4-2-1-3-5-14/h6-7H,1-5,8,17H2,(H,18,19)
InChIKeyWLTUIYGUTVSENC-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
CID 117390771
5-[1-(aminomethyl)cyclohexyl]-3-fluoro-2-hydroxybenzoic acid
CID 117421573
4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid
CID 117390717
[1-(3,5-difluoro-4-methylphenyl)cyclohexyl]methanamine
CID 117351218
5-[1-(aminomethyl)cyclopentyl]-3-fluoro-2-methoxybenzoic acid
CID 117421579
5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117326286
5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid
CID 117385602
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-fluoro-4-(fluoromethyl)-5-methylphenyl]cyclopentyl]methanamine
CID 117351226

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid (CID 117426291) is 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid is NCC1(c2cc(F)c(C(=O)O)c(F)c2)CCCCC1.
What is the InChIKey of 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid?
The InChIKey is WLTUIYGUTVSENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-10-6-9(7-11(16)12(10)13(18)19)14(8-17)4-2-1-3-5-14/h6-7H,1-5,8,17H2,(H,18,19).
What are the key properties of 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid?
4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid has a molecular weight of 269.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 117426291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).