2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile

C10H13F3N2 — CID 60997466

IUPAC2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CC=CCC1
InChIInChI=1S/C10H13F3N2/c11-10(12,13)7-15-9(6-14)8-4-2-1-3-5-8/h1-2,8-9,15H,3-5,7H2
InChIKeyKMLOPAKZSMOKLW-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.39
Rot. Bonds3

About 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile

2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 60997466) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID60997466
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CC=CCC1
InChIInChI=1S/C10H13F3N2/c11-10(12,13)7-15-9(6-14)8-4-2-1-3-5-8/h1-2,8-9,15H,3-5,7H2
InChIKeyKMLOPAKZSMOKLW-UHFFFAOYSA-N
XLogP2.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 60997466) is 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile is N#CC(NCC(F)(F)F)C1CC=CCC1.
What is the InChIKey of 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is KMLOPAKZSMOKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2/c11-10(12,13)7-15-9(6-14)8-4-2-1-3-5-8/h1-2,8-9,15H,3-5,7H2.
What are the key properties of 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 218.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yl-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 60997466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).