2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid

C15H21FN2O2 — CID 83215667

IUPAC2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
SMILESCCC1CCC(Nc2ccc(F)c(N)c2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-9-3-5-10(6-4-9)18-12-8-7-11(16)14(17)13(12)15(19)20/h7-10,18H,2-6,17H2,1H3,(H,19,20)
InChIKeyNYBHAFQKHSEZOE-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.49
Rot. Bonds4

About 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid

2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid (PubChem CID 83215667) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
PubChem CID83215667
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
SMILESCCC1CCC(Nc2ccc(F)c(N)c2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-9-3-5-10(6-4-9)18-12-8-7-11(16)14(17)13(12)15(19)20/h7-10,18H,2-6,17H2,1H3,(H,19,20)
InChIKeyNYBHAFQKHSEZOE-UHFFFAOYSA-N
XLogP3.49
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.49
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

2-amino-3-fluoro-6-[(4-methylcyclohexyl)amino]benzoic acid
CID 83215411
2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid
CID 83205952
2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 83215255
2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid
CID 83206321
2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
CID 83207309
5-amino-2-[(4-ethylcyclohexyl)amino]benzamide
CID 61468335
2-amino-3-fluoro-6-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 83207393
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
CID 106003908
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
2-amino-6-cyclobutyloxy-3-fluorobenzoic acid
CID 83215642
2-amino-3-fluoro-6-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 83205945
2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 83206094

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid (CID 83215667) is 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid is CCC1CCC(Nc2ccc(F)c(N)c2C(=O)O)CC1.
What is the InChIKey of 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid?
The InChIKey is NYBHAFQKHSEZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-2-9-3-5-10(6-4-9)18-12-8-7-11(16)14(17)13(12)15(19)20/h7-10,18H,2-6,17H2,1H3,(H,19,20).
What are the key properties of 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid?
2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 83215667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).