2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C10H13F3N4 — CID 66164209

IUPAC2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCC(C)n1cncc1C(C#N)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4/c1-7(2)17-6-15-4-9(17)8(3-14)16-5-10(11,12)13/h4,6-8,16H,5H2,1-2H3
InChIKeyAFOVBQOWYNHLSB-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.18
Rot. Bonds4

About 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 66164209) has the molecular formula C10H13F3N4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID66164209
Molecular FormulaC10H13F3N4
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCC(C)n1cncc1C(C#N)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4/c1-7(2)17-6-15-4-9(17)8(3-14)16-5-10(11,12)13/h4,6-8,16H,5H2,1-2H3
InChIKeyAFOVBQOWYNHLSB-UHFFFAOYSA-N
XLogP2.18
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 66164209) is 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is CC(C)n1cncc1C(C#N)NCC(F)(F)F.
What is the InChIKey of 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is AFOVBQOWYNHLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4/c1-7(2)17-6-15-4-9(17)8(3-14)16-5-10(11,12)13/h4,6-8,16H,5H2,1-2H3.
What are the key properties of 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 246.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 66164209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).