1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine

C17H15FN2O — CID 15524035

IUPAC1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine
SMILESC=CCC(N)c1cc(F)ccc1-c1noc2ccccc12
InChIInChI=1S/C17H15FN2O/c1-2-5-15(19)14-10-11(18)8-9-12(14)17-13-6-3-4-7-16(13)21-20-17/h2-4,6-10,15H,1,5,19H2
InChIKeyXZAAECPJAZTCCG-UHFFFAOYSA-N
MW282.32 g/mol
LogP4.21
Rot. Bonds4

About 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine

1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine (PubChem CID 15524035) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine
PubChem CID15524035
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine
SMILESC=CCC(N)c1cc(F)ccc1-c1noc2ccccc12
InChIInChI=1S/C17H15FN2O/c1-2-5-15(19)14-10-11(18)8-9-12(14)17-13-6-3-4-7-16(13)21-20-17/h2-4,6-10,15H,1,5,19H2
InChIKeyXZAAECPJAZTCCG-UHFFFAOYSA-N
XLogP4.21
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 159552619
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
1-[2-(1,2-benzoxazol-3-yl)phenyl]-4-methylpent-3-en-1-amine
CID 18357509
(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
CID 158609991
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-cyclopropylethanamine
CID 18357508
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate
CID 54180205
[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid
CID 67437105
1-[2-(1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 15550302
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
CID 164915469

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine?
The IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine (CID 15524035) is 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine.
What is the SMILES notation for 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine?
The canonical SMILES for 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine is C=CCC(N)c1cc(F)ccc1-c1noc2ccccc12.
What is the InChIKey of 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine?
The InChIKey is XZAAECPJAZTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-2-5-15(19)14-10-11(18)8-9-12(14)17-13-6-3-4-7-16(13)21-20-17/h2-4,6-10,15H,1,5,19H2.
What are the key properties of 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine?
1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine has a molecular weight of 282.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine is sourced from PubChem (CID 15524035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).