2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile

C9H10F3N3 — CID 103368122

IUPAC2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1ncn(CC(C#N)C(F)(F)F)c1C
InChIInChI=1S/C9H10F3N3/c1-6-7(2)15(5-14-6)4-8(3-13)9(10,11)12/h5,8H,4H2,1-2H3
InChIKeyVHQPBRXTYKOZBZ-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.20
Rot. Bonds2

About 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368122) has the molecular formula C9H10F3N3 and a molecular weight of 217.19 g/mol. Its IUPAC name is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368122
Molecular FormulaC9H10F3N3
Molecular Weight217.19 g/mol
Exact Mass217.08
IUPAC Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1ncn(CC(C#N)C(F)(F)F)c1C
InChIInChI=1S/C9H10F3N3/c1-6-7(2)15(5-14-6)4-8(3-13)9(10,11)12/h5,8H,4H2,1-2H3
InChIKeyVHQPBRXTYKOZBZ-UHFFFAOYSA-N
XLogP2.20
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103368122) is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile is Cc1ncn(CC(C#N)C(F)(F)F)c1C.
What is the InChIKey of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is VHQPBRXTYKOZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3/c1-6-7(2)15(5-14-6)4-8(3-13)9(10,11)12/h5,8H,4H2,1-2H3.
What are the key properties of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 217.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).