2-(2,2,2-trifluoroethylamino)heptanenitrile

C9H15F3N2 — CID 60997568

IUPAC2-(2,2,2-trifluoroethylamino)heptanenitrile
SMILESCCCCCC(C#N)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-2-3-4-5-8(6-13)14-7-9(10,11)12/h8,14H,2-5,7H2,1H3
InChIKeyWWISEPAJYQEKPI-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.61
Rot. Bonds6

About 2-(2,2,2-trifluoroethylamino)heptanenitrile

2-(2,2,2-trifluoroethylamino)heptanenitrile (PubChem CID 60997568) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylamino)heptanenitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylamino)heptanenitrile
PubChem CID60997568
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name2-(2,2,2-trifluoroethylamino)heptanenitrile
SMILESCCCCCC(C#N)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-2-3-4-5-8(6-13)14-7-9(10,11)12/h8,14H,2-5,7H2,1H3
InChIKeyWWISEPAJYQEKPI-UHFFFAOYSA-N
XLogP2.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,2,2-trifluoroethylamino)heptanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylamino)heptanenitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylamino)heptanenitrile (CID 60997568) is 2-(2,2,2-trifluoroethylamino)heptanenitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylamino)heptanenitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylamino)heptanenitrile is CCCCCC(C#N)NCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylamino)heptanenitrile?
The InChIKey is WWISEPAJYQEKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-2-3-4-5-8(6-13)14-7-9(10,11)12/h8,14H,2-5,7H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethylamino)heptanenitrile?
2-(2,2,2-trifluoroethylamino)heptanenitrile has a molecular weight of 208.23 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylamino)heptanenitrile is sourced from PubChem (CID 60997568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).