2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile

C10H14F3NO — CID 106201646

IUPAC2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(COCCC1CCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c11-10(12,13)9(6-14)7-15-5-4-8-2-1-3-8/h8-9H,1-5,7H2
InChIKeyCPJJZJHOAWPQKC-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.90
Rot. Bonds5

About 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile

2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 106201646) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile
PubChem CID106201646
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(COCCC1CCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c11-10(12,13)9(6-14)7-15-5-4-8-2-1-3-8/h8-9H,1-5,7H2
InChIKeyCPJJZJHOAWPQKC-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile (CID 106201646) is 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile is N#CC(COCCC1CCC1)C(F)(F)F.
What is the InChIKey of 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is CPJJZJHOAWPQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c11-10(12,13)9(6-14)7-15-5-4-8-2-1-3-8/h8-9H,1-5,7H2.
What are the key properties of 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile?
2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 221.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutylethoxymethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 106201646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).