5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C16H18F2N2O — CID 145199951

IUPAC5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC)cc(F)c1NC1CCCCO1
InChIInChI=1S/C16H18F2N2O/c1-2-3-6-11-9-12(16(18)19)15(13(17)10-11)20-14-7-4-5-8-21-14/h9-10,14,19-20H,2,4-5,7-8H2,1H3/b19-16-
InChIKeyYODGVFIFLSRWNV-MNDPQUGUSA-N
MW292.33 g/mol
LogP3.82
Rot. Bonds3

About 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 145199951) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID145199951
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC)cc(F)c1NC1CCCCO1
InChIInChI=1S/C16H18F2N2O/c1-2-3-6-11-9-12(16(18)19)15(13(17)10-11)20-14-7-4-5-8-21-14/h9-10,14,19-20H,2,4-5,7-8H2,1H3/b19-16-
InChIKeyYODGVFIFLSRWNV-MNDPQUGUSA-N
XLogP3.82
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.82
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-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 145199951) is 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(C#CCC)cc(F)c1NC1CCCCO1.
What is the InChIKey of 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is YODGVFIFLSRWNV-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H18F2N2O/c1-2-3-6-11-9-12(16(18)19)15(13(17)10-11)20-14-7-4-5-8-21-14/h9-10,14,19-20H,2,4-5,7-8H2,1H3/b19-16-.
What are the key properties of 5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-but-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 292.33 g/mol, XLogP of 3.82, 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-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).