2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine

C14H11FN2O — CID 79022264

IUPAC2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(Cc3cccc(F)c3)nc12
InChIInChI=1S/C14H11FN2O/c15-10-4-1-3-9(7-10)8-13-17-14-11(16)5-2-6-12(14)18-13/h1-7H,8,16H2
InChIKeyVFYBGMAKZRLJSA-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.14
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine

2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine (PubChem CID 79022264) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine
PubChem CID79022264
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(Cc3cccc(F)c3)nc12
InChIInChI=1S/C14H11FN2O/c15-10-4-1-3-9(7-10)8-13-17-14-11(16)5-2-6-12(14)18-13/h1-7H,8,16H2
InChIKeyVFYBGMAKZRLJSA-UHFFFAOYSA-N
XLogP3.14
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine (CID 79022264) is 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine is Nc1cccc2oc(Cc3cccc(F)c3)nc12.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is VFYBGMAKZRLJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c15-10-4-1-3-9(7-10)8-13-17-14-11(16)5-2-6-12(14)18-13/h1-7H,8,16H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine?
2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 242.25 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79022264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).