2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid

C15H21FN2O2 — CID 83215255

IUPAC2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
SMILESCC1CCCC(Nc2ccc(F)c(N)c2C(=O)O)C1C
InChIInChI=1S/C15H21FN2O2/c1-8-4-3-5-11(9(8)2)18-12-7-6-10(16)14(17)13(12)15(19)20/h6-9,11,18H,3-5,17H2,1-2H3,(H,19,20)
InChIKeyDLKPTKAFOYNYTM-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.34
Rot. Bonds3

About 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid

2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid (PubChem CID 83215255) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
PubChem CID83215255
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
SMILESCC1CCCC(Nc2ccc(F)c(N)c2C(=O)O)C1C
InChIInChI=1S/C15H21FN2O2/c1-8-4-3-5-11(9(8)2)18-12-7-6-10(16)14(17)13(12)15(19)20/h6-9,11,18H,3-5,17H2,1-2H3,(H,19,20)
InChIKeyDLKPTKAFOYNYTM-UHFFFAOYSA-N
XLogP3.34
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 63510522
2-amino-3-fluoro-6-[(4-methylcyclohexyl)amino]benzoic acid
CID 83215411
2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid
CID 79511448
2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 83206094
2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 83215667
1-N-(2,3-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 43115458
5-[(2,3-dimethylcyclohexyl)amino]-2,4-difluorobenzamide
CID 64761802
4-fluoro-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043893
2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid
CID 83205952
2-amino-3-fluoro-6-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 83205945
N-(2,3-dimethylcyclohexyl)-2,4,5-trifluoroaniline
CID 64760115
methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 61305643

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid (CID 83215255) is 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid is CC1CCCC(Nc2ccc(F)c(N)c2C(=O)O)C1C.
What is the InChIKey of 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
The InChIKey is DLKPTKAFOYNYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-8-4-3-5-11(9(8)2)18-12-7-6-10(16)14(17)13(12)15(19)20/h6-9,11,18H,3-5,17H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 83215255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).