[5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate

C17H25FN2O2 — CID 175165816

IUPAC[5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
SMILESCC(=O)Oc1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1F
InChIInChI=1S/C17H25FN2O2/c1-10-5-12(9-17(3,4)8-10)20-15-6-13(18)16(7-14(15)19)22-11(2)21/h6-7,10,12,20H,5,8-9,19H2,1-4H3
InChIKeyIAJSVACZMDFBOY-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.96
Rot. Bonds3

About [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate

[5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate (PubChem CID 175165816) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
PubChem CID175165816
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name[5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
SMILESCC(=O)Oc1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1F
InChIInChI=1S/C17H25FN2O2/c1-10-5-12(9-17(3,4)8-10)20-15-6-13(18)16(7-14(15)19)22-11(2)21/h6-7,10,12,20H,5,8-9,19H2,1-4H3
InChIKeyIAJSVACZMDFBOY-UHFFFAOYSA-N
XLogP3.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate 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 [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
The IUPAC name of [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate (CID 175165816) is [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate.
What is the SMILES notation for [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
The canonical SMILES for [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate is CC(=O)Oc1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1F.
What is the InChIKey of [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
The InChIKey is IAJSVACZMDFBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-10-5-12(9-17(3,4)8-10)20-15-6-13(18)16(7-14(15)19)22-11(2)21/h6-7,10,12,20H,5,8-9,19H2,1-4H3.
What are the key properties of [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
[5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate has a molecular weight of 308.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate is sourced from PubChem (CID 175165816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).