2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine

C13H15FN2O — CID 115066356

IUPAC2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
SMILESNC1CCC2N=C(c3ccc(F)cc3)OC2C1
InChIInChI=1S/C13H15FN2O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-4,10-12H,5-7,15H2
InChIKeyICVWMSPKMRHQMN-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.85
Rot. Bonds1

About 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine

2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine (PubChem CID 115066356) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
PubChem CID115066356
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
SMILESNC1CCC2N=C(c3ccc(F)cc3)OC2C1
InChIInChI=1S/C13H15FN2O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-4,10-12H,5-7,15H2
InChIKeyICVWMSPKMRHQMN-UHFFFAOYSA-N
XLogP1.85
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine 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 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine (CID 115066356) is 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine is NC1CCC2N=C(c3ccc(F)cc3)OC2C1.
What is the InChIKey of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The InChIKey is ICVWMSPKMRHQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-4,10-12H,5-7,15H2.
What are the key properties of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine has a molecular weight of 234.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115066356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).