1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone

C12H14F2NOPS — CID 143533960

IUPAC1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone
SMILESC/N=C(\C=C(/C)C(F)(F)P)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H14F2NOPS/c1-7(12(13,14)17)6-9(15-3)11-5-4-10(18-11)8(2)16/h4-6H,17H2,1-3H3/b7-6+,15-9+
InChIKeyCNVMJHHQXMBMMN-YSLZEPIFSA-N
MW289.29 g/mol
LogP3.78
Rot. Bonds4

About 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone

1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone (PubChem CID 143533960) has the molecular formula C12H14F2NOPS and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone
PubChem CID143533960
Molecular FormulaC12H14F2NOPS
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC Name1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone
SMILESC/N=C(\C=C(/C)C(F)(F)P)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H14F2NOPS/c1-7(12(13,14)17)6-9(15-3)11-5-4-10(18-11)8(2)16/h4-6H,17H2,1-3H3/b7-6+,15-9+
InChIKeyCNVMJHHQXMBMMN-YSLZEPIFSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone (CID 143533960) is 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone is C/N=C(\C=C(/C)C(F)(F)P)c1ccc(C(C)=O)s1.
What is the InChIKey of 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone?
The InChIKey is CNVMJHHQXMBMMN-YSLZEPIFSA-N. The full InChI is InChI=1S/C12H14F2NOPS/c1-7(12(13,14)17)6-9(15-3)11-5-4-10(18-11)8(2)16/h4-6H,17H2,1-3H3/b7-6+,15-9+.
What are the key properties of 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone?
1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone has a molecular weight of 289.29 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[C-[(E)-3,3-difluoro-2-methyl-3-phosphanylprop-1-enyl]-N-methylcarbonimidoyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 143533960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).