[2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine

C14H17FN2O — CID 115066343

IUPAC[2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
SMILESNCC1CCC2N=C(c3ccc(F)cc3)OC2C1
InChIInChI=1S/C14H17FN2O/c15-11-4-2-10(3-5-11)14-17-12-6-1-9(8-16)7-13(12)18-14/h2-5,9,12-13H,1,6-8,16H2
InChIKeyBVQGJUPGXOCBRH-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.10
Rot. Bonds2

About [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine

[2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine (PubChem CID 115066343) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
PubChem CID115066343
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name[2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
SMILESNCC1CCC2N=C(c3ccc(F)cc3)OC2C1
InChIInChI=1S/C14H17FN2O/c15-11-4-2-10(3-5-11)14-17-12-6-1-9(8-16)7-13(12)18-14/h2-5,9,12-13H,1,6-8,16H2
InChIKeyBVQGJUPGXOCBRH-UHFFFAOYSA-N
XLogP2.10
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine 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-yl]methanamine?
The IUPAC name of [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine (CID 115066343) is [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine.
What is the SMILES notation for [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine?
The canonical SMILES for [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine is NCC1CCC2N=C(c3ccc(F)cc3)OC2C1.
What is the InChIKey of [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine?
The InChIKey is BVQGJUPGXOCBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-11-4-2-10(3-5-11)14-17-12-6-1-9(8-16)7-13(12)18-14/h2-5,9,12-13H,1,6-8,16H2.
What are the key properties of [2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine?
[2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine has a molecular weight of 248.30 g/mol, XLogP of 2.10, 2 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-yl]methanamine is sourced from PubChem (CID 115066343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).