5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C16H19FN2O — CID 145199599

IUPAC5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC)ccc1NC1CCCCO1
InChIInChI=1S/C16H19FN2O/c1-2-3-6-12-8-9-14(13(11-12)16(17)18)19-15-7-4-5-10-20-15/h8-9,11,15,18-19H,2,4-5,7,10H2,1H3/b18-16-
InChIKeySPIVEDRDFBLZSU-VLGSPTGOSA-N
MW274.34 g/mol
LogP3.68
Rot. Bonds3

About 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 145199599) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID145199599
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC)ccc1NC1CCCCO1
InChIInChI=1S/C16H19FN2O/c1-2-3-6-12-8-9-14(13(11-12)16(17)18)19-15-7-4-5-10-20-15/h8-9,11,15,18-19H,2,4-5,7,10H2,1H3/b18-16-
InChIKeySPIVEDRDFBLZSU-VLGSPTGOSA-N
XLogP3.68
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 ≤ 53.68
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 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 145199599) is 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(C#CCC)ccc1NC1CCCCO1.
What is the InChIKey of 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is SPIVEDRDFBLZSU-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-2-3-6-12-8-9-14(13(11-12)16(17)18)19-15-7-4-5-10-20-15/h8-9,11,15,18-19H,2,4-5,7,10H2,1H3/b18-16-.
What are the key properties of 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 274.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).