2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid

C15H20FNO3 — CID 83214917

IUPAC2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
SMILESCC1CCC(Oc2ccc(F)c(N)c2C(=O)O)CC1C
InChIInChI=1S/C15H20FNO3/c1-8-3-4-10(7-9(8)2)20-12-6-5-11(16)14(17)13(12)15(18)19/h5-6,8-10H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyCVWTWPNFUDLBRS-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.31
Rot. Bonds3

About 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid

2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid (PubChem CID 83214917) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
PubChem CID83214917
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
SMILESCC1CCC(Oc2ccc(F)c(N)c2C(=O)O)CC1C
InChIInChI=1S/C15H20FNO3/c1-8-3-4-10(7-9(8)2)20-12-6-5-11(16)14(17)13(12)15(18)19/h5-6,8-10H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyCVWTWPNFUDLBRS-UHFFFAOYSA-N
XLogP3.31
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-cyclobutyloxy-3-fluorobenzoic acid
CID 83215642
4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64740775
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid
CID 64746105
2-amino-3-fluoro-6-[(4-methylcyclohexyl)amino]benzoic acid
CID 83215411
2-amino-3-(3,4-dimethylcyclohexyl)oxybenzamide
CID 113333363
methyl 2-amino-6-(3,4-dimethylcyclohexyl)oxybenzoate
CID 107341742
4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64746307
2-[2-(3,4-dimethylcyclohexyl)oxyphenyl]acetic acid
CID 80742277
2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 113419910
2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
CID 83215718
2-amino-6-(2-ethoxyphenoxy)-3-fluorobenzoic acid
CID 83206714

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid (CID 83214917) is 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid is CC1CCC(Oc2ccc(F)c(N)c2C(=O)O)CC1C.
What is the InChIKey of 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
The InChIKey is CVWTWPNFUDLBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-8-3-4-10(7-9(8)2)20-12-6-5-11(16)14(17)13(12)15(18)19/h5-6,8-10H,3-4,7,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid has a molecular weight of 281.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid is sourced from PubChem (CID 83214917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).