2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile

C10H16F3NO — CID 106710329

IUPAC2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-9(2,7-14)5-3-4-6-15-8-10(11,12)13/h3-6,8H2,1-2H3
InChIKeyNTCNGHAWBUQAIL-UHFFFAOYSA-N
MW223.24 g/mol
LogP3.29
Rot. Bonds6

About 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile

2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile (PubChem CID 106710329) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile
PubChem CID106710329
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-9(2,7-14)5-3-4-6-15-8-10(11,12)13/h3-6,8H2,1-2H3
InChIKeyNTCNGHAWBUQAIL-UHFFFAOYSA-N
XLogP3.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile 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-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile (CID 106710329) is 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile is CC(C)(C#N)CCCCOCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile?
The InChIKey is NTCNGHAWBUQAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-9(2,7-14)5-3-4-6-15-8-10(11,12)13/h3-6,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile?
2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile has a molecular weight of 223.24 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanenitrile is sourced from PubChem (CID 106710329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).