2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C8H9F3N4 — CID 66117530

IUPAC2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCn1cncc1C(C#N)NCC(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-15-5-13-3-7(15)6(2-12)14-4-8(9,10)11/h3,5-6,14H,4H2,1H3
InChIKeyXUBOKHQSMUTRMB-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.14
Rot. Bonds3

About 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 66117530) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID66117530
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCn1cncc1C(C#N)NCC(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-15-5-13-3-7(15)6(2-12)14-4-8(9,10)11/h3,5-6,14H,4H2,1H3
InChIKeyXUBOKHQSMUTRMB-UHFFFAOYSA-N
XLogP1.14
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 66117530) is 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is Cn1cncc1C(C#N)NCC(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is XUBOKHQSMUTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-15-5-13-3-7(15)6(2-12)14-4-8(9,10)11/h3,5-6,14H,4H2,1H3.
What are the key properties of 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 66117530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).