6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane

C19H27F5N3OP — CID 143534067

IUPAC6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane
SMILESC/N=C(\CC/C=C(\C)c1cccc(C(=O)N(C)C)n1)C(F)(F)P.CCC(F)(F)F
InChIInChI=1S/C16H22F2N3OP.C3H5F3/c1-11(7-5-10-14(19-2)16(17,18)23)12-8-6-9-13(20-12)15(22)21(3)4;1-2-3(4,5)6/h6-9H,5,10,23H2,1-4H3;2H2,1H3/b11-7+,19-14+;
InChIKeyHSOJXWRKLAFJHB-ZLQRNGCESA-N
MW439.41 g/mol
LogP5.46
Rot. Bonds6

About 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane

6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane (PubChem CID 143534067) has the molecular formula C19H27F5N3OP and a molecular weight of 439.41 g/mol. Its IUPAC name is 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane.

Molecular Properties

Compound Name6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane
PubChem CID143534067
Molecular FormulaC19H27F5N3OP
Molecular Weight439.41 g/mol
Exact Mass439.18
IUPAC Name6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane
SMILESC/N=C(\CC/C=C(\C)c1cccc(C(=O)N(C)C)n1)C(F)(F)P.CCC(F)(F)F
InChIInChI=1S/C16H22F2N3OP.C3H5F3/c1-11(7-5-10-14(19-2)16(17,18)23)12-8-6-9-13(20-12)15(22)21(3)4;1-2-3(4,5)6/h6-9H,5,10,23H2,1-4H3;2H2,1H3/b11-7+,19-14+;
InChIKeyHSOJXWRKLAFJHB-ZLQRNGCESA-N
XLogP5.46
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.46
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 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane?
The IUPAC name of 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane (CID 143534067) is 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane.
What is the SMILES notation for 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane?
The canonical SMILES for 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane is C/N=C(\CC/C=C(\C)c1cccc(C(=O)N(C)C)n1)C(F)(F)P.CCC(F)(F)F.
What is the InChIKey of 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane?
The InChIKey is HSOJXWRKLAFJHB-ZLQRNGCESA-N. The full InChI is InChI=1S/C16H22F2N3OP.C3H5F3/c1-11(7-5-10-14(19-2)16(17,18)23)12-8-6-9-13(20-12)15(22)21(3)4;1-2-3(4,5)6/h6-9H,5,10,23H2,1-4H3;2H2,1H3/b11-7+,19-14+;.
What are the key properties of 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane?
6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane has a molecular weight of 439.41 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-7,7-difluoro-6-methylimino-7-phosphanylhept-2-en-2-yl]-N,N-dimethylpyridine-2-carboxamide;1,1,1-trifluoropropane is sourced from PubChem (CID 143534067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).