2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine

C15H14FN3O — CID 79892759

IUPAC2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESCC(Nc1nc2ccc(N)cc2o1)c1ccccc1F
InChIInChI=1S/C15H14FN3O/c1-9(11-4-2-3-5-12(11)16)18-15-19-13-7-6-10(17)8-14(13)20-15/h2-9H,17H2,1H3,(H,18,19)
InChIKeyFWUIAELGPYQZMW-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.72
Rot. Bonds3

About 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine

2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 79892759) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine
PubChem CID79892759
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESCC(Nc1nc2ccc(N)cc2o1)c1ccccc1F
InChIInChI=1S/C15H14FN3O/c1-9(11-4-2-3-5-12(11)16)18-15-19-13-7-6-10(17)8-14(13)20-15/h2-9H,17H2,1H3,(H,18,19)
InChIKeyFWUIAELGPYQZMW-UHFFFAOYSA-N
XLogP3.72
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine (CID 79892759) is 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine is CC(Nc1nc2ccc(N)cc2o1)c1ccccc1F.
What is the InChIKey of 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is FWUIAELGPYQZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c1-9(11-4-2-3-5-12(11)16)18-15-19-13-7-6-10(17)8-14(13)20-15/h2-9H,17H2,1H3,(H,18,19).
What are the key properties of 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine?
2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 271.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79892759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).