(3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate

C15H19BrFNO2 — CID 64728730

IUPAC(3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate
SMILESCC1CC(C)CC(OC(=O)c2cc(N)c(F)cc2Br)C1
InChIInChI=1S/C15H19BrFNO2/c1-8-3-9(2)5-10(4-8)20-15(19)11-6-14(18)13(17)7-12(11)16/h6-10H,3-5,18H2,1-2H3
InChIKeyRUXWBUJUCLYDDF-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.15
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate

(3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 64728730) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate
PubChem CID64728730
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name(3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate
SMILESCC1CC(C)CC(OC(=O)c2cc(N)c(F)cc2Br)C1
InChIInChI=1S/C15H19BrFNO2/c1-8-3-9(2)5-10(4-8)20-15(19)11-6-14(18)13(17)7-12(11)16/h6-10H,3-5,18H2,1-2H3
InChIKeyRUXWBUJUCLYDDF-UHFFFAOYSA-N
XLogP4.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate (CID 64728730) is (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate is CC1CC(C)CC(OC(=O)c2cc(N)c(F)cc2Br)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is RUXWBUJUCLYDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-8-3-9(2)5-10(4-8)20-15(19)11-6-14(18)13(17)7-12(11)16/h6-10H,3-5,18H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
(3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 344.22 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 64728730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).