5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium

C7H8F2N3+ — CID 123291804

IUPAC5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium
SMILESC[N+]#Cc1ncc(C(F)F)n1C
InChIInChI=1S/C7H8F2N3/c1-10-4-6-11-3-5(7(8)9)12(6)2/h3,7H,1-2H3/q+1
InChIKeyAVOLGOJRRAYWMQ-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.67
Rot. Bonds1

About 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium

5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium (PubChem CID 123291804) has the molecular formula C7H8F2N3+ and a molecular weight of 172.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium.

Molecular Properties

Compound Name5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium
PubChem CID123291804
Molecular FormulaC7H8F2N3+
Molecular Weight172.16 g/mol
Exact Mass172.07
IUPAC Name5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium
SMILESC[N+]#Cc1ncc(C(F)F)n1C
InChIInChI=1S/C7H8F2N3/c1-10-4-6-11-3-5(7(8)9)12(6)2/h3,7H,1-2H3/q+1
InChIKeyAVOLGOJRRAYWMQ-UHFFFAOYSA-N
XLogP1.67
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(difluoromethyl)-1-methylimidazol-2-yl]ethanone
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CID 59581675
2-[2-(difluoromethyl)-3-methylimidazol-4-yl]acetic acid
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6-bromo-2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridine
CID 178122032
[(2,3-dimethylimidazol-4-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]hydrazine
CID 114283593
2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole
CID 164644961
7-(difluoromethyl)-2-ethynylpyrazolo[1,5-a]pyrimidine
CID 141155969
7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 168654914
(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154808
5,7-bis(difluoromethyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449185
2-(2,3-dimethylimidazol-4-yl)-2-hydroxyacetic acid
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5-(difluoromethyl)-4-methylpyrimidine
CID 170225659

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium?
The IUPAC name of 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium (CID 123291804) is 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium.
What is the SMILES notation for 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium?
The canonical SMILES for 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium is C[N+]#Cc1ncc(C(F)F)n1C.
What is the InChIKey of 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium?
The InChIKey is AVOLGOJRRAYWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N3/c1-10-4-6-11-3-5(7(8)9)12(6)2/h3,7H,1-2H3/q+1.
What are the key properties of 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium?
5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium has a molecular weight of 172.16 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N,1-dimethylimidazole-2-carbonitrilium is sourced from PubChem (CID 123291804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).