5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid

C15H19F2NO2 — CID 43737100

IUPAC5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
SMILESCC1CCCC(C)C1Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-8-4-3-5-9(2)14(8)18-13-6-10(15(19)20)11(16)7-12(13)17/h6-9,14,18H,3-5H2,1-2H3,(H,19,20)
InChIKeyWGHYGOOQYJOOOV-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.90
Rot. Bonds3

About 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid

5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid (PubChem CID 43737100) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
PubChem CID43737100
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
SMILESCC1CCCC(C)C1Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-8-4-3-5-9(2)14(8)18-13-6-10(15(19)20)11(16)7-12(13)17/h6-9,14,18H,3-5H2,1-2H3,(H,19,20)
InChIKeyWGHYGOOQYJOOOV-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
2,4-difluoro-5-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067256
5-[(2,3-dimethylcyclohexyl)amino]-2,4-difluorobenzamide
CID 64761802
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
2-fluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65044578
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
CID 80560599
3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
CID 43727451
5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
CID 64502134
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid (CID 43737100) is 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid is CC1CCCC(C)C1Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid?
The InChIKey is WGHYGOOQYJOOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-8-4-3-5-9(2)14(8)18-13-6-10(15(19)20)11(16)7-12(13)17/h6-9,14,18H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid?
5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid has a molecular weight of 283.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 43737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).