(1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate

C10H4F7N3O — CID 15274998

IUPAC(1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate
SMILESN#Cc1cc[n+](/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H4F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)19-20-3-1-6(5-18)2-4-20/h1-4H
InChIKeyBBCLJNHNDMXLFG-UHFFFAOYSA-N
MW315.15 g/mol
LogP1.20
Rot. Bonds3

About (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate

(1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate (PubChem CID 15274998) has the molecular formula C10H4F7N3O and a molecular weight of 315.15 g/mol. Its IUPAC name is (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate.

Molecular Properties

Compound Name(1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate
PubChem CID15274998
Molecular FormulaC10H4F7N3O
Molecular Weight315.15 g/mol
Exact Mass315.02
IUPAC Name(1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate
SMILESN#Cc1cc[n+](/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H4F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)19-20-3-1-6(5-18)2-4-20/h1-4H
InChIKeyBBCLJNHNDMXLFG-UHFFFAOYSA-N
XLogP1.20
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate
CID 10811184
N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3376836
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
CID 156764613
4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile
CID 170560421
4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile
CID 139245514
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
CID 139653198
(3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate
CID 166006309
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
CID 162347991
N-(2-bromo-4-cyanophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 15402157
N'-(4-cyanoanilino)-2,2,2-trifluoroethanimidamide
CID 22341577
trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide
CID 3556280

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate?
The IUPAC name of (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate (CID 15274998) is (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate.
What is the SMILES notation for (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate?
The canonical SMILES for (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate is N#Cc1cc[n+](/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate?
The InChIKey is BBCLJNHNDMXLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)19-20-3-1-6(5-18)2-4-20/h1-4H.
What are the key properties of (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate?
(1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate has a molecular weight of 315.15 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate is sourced from PubChem (CID 15274998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).