N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine

C16H19FN2O — CID 145199931

IUPACN-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine
SMILES[H]/N=C/c1cc(C#CCC)cc(F)c1NC1CCCCO1
InChIInChI=1S/C16H19FN2O/c1-2-3-6-12-9-13(11-18)16(14(17)10-12)19-15-7-4-5-8-20-15/h9-11,15,18-19H,2,4-5,7-8H2,1H3/b18-11+
InChIKeyOMJIKNHVHDSCGF-WOJGMQOQSA-N
MW274.34 g/mol
LogP3.52
Rot. Bonds3

About N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine

N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine (PubChem CID 145199931) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine.

Molecular Properties

Compound NameN-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine
PubChem CID145199931
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC NameN-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine
SMILES[H]/N=C/c1cc(C#CCC)cc(F)c1NC1CCCCO1
InChIInChI=1S/C16H19FN2O/c1-2-3-6-12-9-13(11-18)16(14(17)10-12)19-15-7-4-5-8-20-15/h9-11,15,18-19H,2,4-5,7-8H2,1H3/b18-11+
InChIKeyOMJIKNHVHDSCGF-WOJGMQOQSA-N
XLogP3.52
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine?
The IUPAC name of N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine (CID 145199931) is N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine.
What is the SMILES notation for N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine?
The canonical SMILES for N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine is [H]/N=C/c1cc(C#CCC)cc(F)c1NC1CCCCO1.
What is the InChIKey of N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine?
The InChIKey is OMJIKNHVHDSCGF-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-2-3-6-12-9-13(11-18)16(14(17)10-12)19-15-7-4-5-8-20-15/h9-11,15,18-19H,2,4-5,7-8H2,1H3/b18-11+.
What are the key properties of N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine?
N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine has a molecular weight of 274.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine is sourced from PubChem (CID 145199931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).