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

C9H11F3N4 — CID 66134716

IUPAC2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCCn1cncc1C(C#N)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4/c1-2-16-6-14-4-8(16)7(3-13)15-5-9(10,11)12/h4,6-7,15H,2,5H2,1H3
InChIKeyWBBVAUQDEZTTTL-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.62
Rot. Bonds4

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

2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 66134716) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID66134716
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCCn1cncc1C(C#N)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4/c1-2-16-6-14-4-8(16)7(3-13)15-5-9(10,11)12/h4,6-7,15H,2,5H2,1H3
InChIKeyWBBVAUQDEZTTTL-UHFFFAOYSA-N
XLogP1.62
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 66134716) is 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is CCn1cncc1C(C#N)NCC(F)(F)F.
What is the InChIKey of 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is WBBVAUQDEZTTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4/c1-2-16-6-14-4-8(16)7(3-13)15-5-9(10,11)12/h4,6-7,15H,2,5H2,1H3.
What are the key properties of 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 232.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 66134716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).