(2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine

C19H23F14N7O — CID 160758806

IUPAC(2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine
SMILESC.CN(C)/C=C(/C#N)C(=O)C(F)(F)C(F)(F)C(F)(F)F.CNN.Cn1cc(C#N)c(F)n1.FCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F7N2O.C5H4FN3.C3H2F6.CH6N2.CH4/c1-18(2)4-5(3-17)6(19)7(10,11)8(12,13)9(14,15)16;1-9-3-4(2-7)5(6)8-9;4-1-2(5,6)3(7,8)9;1-3-2;/h4H,1-2H3;3H,1H3;1H2;3H,2H2,1H3;1H4/b5-4-;;;;
InChIKeyRXTZPCDMPOWENQ-HCLDKOLZSA-N
MW631.41 g/mol
LogP4.66
Rot. Bonds5

About (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine

(2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine (PubChem CID 160758806) has the molecular formula C19H23F14N7O and a molecular weight of 631.41 g/mol. Its IUPAC name is (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine.

Molecular Properties

Compound Name(2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine
PubChem CID160758806
Molecular FormulaC19H23F14N7O
Molecular Weight631.41 g/mol
Exact Mass631.17
IUPAC Name(2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine
SMILESC.CN(C)/C=C(/C#N)C(=O)C(F)(F)C(F)(F)C(F)(F)F.CNN.Cn1cc(C#N)c(F)n1.FCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F7N2O.C5H4FN3.C3H2F6.CH6N2.CH4/c1-18(2)4-5(3-17)6(19)7(10,11)8(12,13)9(14,15)16;1-9-3-4(2-7)5(6)8-9;4-1-2(5,6)3(7,8)9;1-3-2;/h4H,1-2H3;3H,1H3;1H2;3H,2H2,1H3;1H4/b5-4-;;;;
InChIKeyRXTZPCDMPOWENQ-HCLDKOLZSA-N
XLogP4.66
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine with MolForge

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Related Compounds

2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 59146508
3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
CID 24993127
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-cyano-1-methylpyrazol-3-yl)octanamide
CID 112696255
N-(4-cyano-1-methylpyrazol-3-yl)heptanamide
CID 114752737
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 104593100
N-(4-cyano-1-methylpyrazol-3-yl)-2-cyclobutylacetamide
CID 103163618
(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
CID 14673979
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
3-(diethylamino)-1-methylpyrazole-4-carbonitrile
CID 104593349
(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide
CID 139315219
N-(4-cyano-1-methylpyrazol-3-yl)-2-propoxyacetamide
CID 107938878

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine?
The IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine (CID 160758806) is (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine.
What is the SMILES notation for (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine?
The canonical SMILES for (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine is C.CN(C)/C=C(/C#N)C(=O)C(F)(F)C(F)(F)C(F)(F)F.CNN.Cn1cc(C#N)c(F)n1.FCC(F)(F)C(F)(F)F.
What is the InChIKey of (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine?
The InChIKey is RXTZPCDMPOWENQ-HCLDKOLZSA-N. The full InChI is InChI=1S/C9H7F7N2O.C5H4FN3.C3H2F6.CH6N2.CH4/c1-18(2)4-5(3-17)6(19)7(10,11)8(12,13)9(14,15)16;1-9-3-4(2-7)5(6)8-9;4-1-2(5,6)3(7,8)9;1-3-2;/h4H,1-2H3;3H,1H3;1H2;3H,2H2,1H3;1H4/b5-4-;;;;.
What are the key properties of (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine?
(2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine has a molecular weight of 631.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethylaminomethylidene)-4,4,5,5,6,6,6-heptafluoro-3-oxohexanenitrile;3-fluoro-1-methylpyrazole-4-carbonitrile;1,1,1,2,2,3-hexafluoropropane;methane;methylhydrazine is sourced from PubChem (CID 160758806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).