4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid

C13H15F2NO2 — CID 117390717

IUPAC4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid
SMILESNC1(c2cc(F)c(C(=O)O)c(F)c2)CCCCC1
InChIInChI=1S/C13H15F2NO2/c14-9-6-8(7-10(15)11(9)12(17)18)13(16)4-2-1-3-5-13/h6-7H,1-5,16H2,(H,17,18)
InChIKeyAZQAYKMXAYVBJJ-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.78
Rot. Bonds2

About 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid

4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid (PubChem CID 117390717) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid
PubChem CID117390717
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid
SMILESNC1(c2cc(F)c(C(=O)O)c(F)c2)CCCCC1
InChIInChI=1S/C13H15F2NO2/c14-9-6-8(7-10(15)11(9)12(17)18)13(16)4-2-1-3-5-13/h6-7H,1-5,16H2,(H,17,18)
InChIKeyAZQAYKMXAYVBJJ-UHFFFAOYSA-N
XLogP2.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
CID 117426291
4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
CID 117390771
5-(1-aminocyclopentyl)-3-fluorobenzene-1,2-diol
CID 117301230
4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid
CID 117465474
2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid
CID 117350005
5-(1-aminocyclopentyl)-2,3-difluoro-N,N-dimethylaniline
CID 117112812
5-(1-aminocyclohexyl)-3-chloro-2-fluorophenol
CID 84802250
1-(3-chloro-4,5-difluorophenyl)cyclobutan-1-amine
CID 117310208
1-(3,5-difluoro-4-methylphenyl)cyclopropan-1-amine
CID 84768955
1-(4-fluoro-3-methylphenyl)cyclohexan-1-amine
CID 23289263
5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol
CID 117316475
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid?
The IUPAC name of 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid (CID 117390717) is 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid is NC1(c2cc(F)c(C(=O)O)c(F)c2)CCCCC1.
What is the InChIKey of 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid?
The InChIKey is AZQAYKMXAYVBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-9-6-8(7-10(15)11(9)12(17)18)13(16)4-2-1-3-5-13/h6-7H,1-5,16H2,(H,17,18).
What are the key properties of 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid?
4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid has a molecular weight of 255.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 117390717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).