1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone

C15H11FN2O2 — CID 94979202

IUPAC1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone
SMILESCC(=O)c1cc(N)cc2nc(-c3cccc(F)c3)oc12
InChIInChI=1S/C15H11FN2O2/c1-8(19)12-6-11(17)7-13-14(12)20-15(18-13)9-3-2-4-10(16)5-9/h2-7H,17H2,1H3
InChIKeyQCKGUTARVWRWGR-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.42
Rot. Bonds2

About 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone

1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone (PubChem CID 94979202) has the molecular formula C15H11FN2O2 and a molecular weight of 270.26 g/mol. Its IUPAC name is 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone
PubChem CID94979202
Molecular FormulaC15H11FN2O2
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone
SMILESCC(=O)c1cc(N)cc2nc(-c3cccc(F)c3)oc12
InChIInChI=1S/C15H11FN2O2/c1-8(19)12-6-11(17)7-13-14(12)20-15(18-13)9-3-2-4-10(16)5-9/h2-7H,17H2,1H3
InChIKeyQCKGUTARVWRWGR-UHFFFAOYSA-N
XLogP3.42
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-amino-2-(2-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone
CID 94979203
2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
CID 158103086
5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide
CID 95911730
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
7-bromo-2-(3-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 82095605
1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]ethanone
CID 105455963
7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
CID 91673439
7-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 94980359
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496
1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone
CID 67140754
7-chloro-2-(4-fluorophenyl)-1,3-benzoxazol-5-amine
CID 82233186
5-(aminomethyl)-2-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid
CID 115059786

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone (CID 94979202) is 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone is CC(=O)c1cc(N)cc2nc(-c3cccc(F)c3)oc12.
What is the InChIKey of 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone?
The InChIKey is QCKGUTARVWRWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2/c1-8(19)12-6-11(17)7-13-14(12)20-15(18-13)9-3-2-4-10(16)5-9/h2-7H,17H2,1H3.
What are the key properties of 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone?
1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone has a molecular weight of 270.26 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone is sourced from PubChem (CID 94979202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).