2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile

C10H17F3N2O — CID 65248377

IUPAC2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile
SMILESCC(C)(C#N)CCNCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-9(2,7-14)3-4-15-5-6-16-8-10(11,12)13/h15H,3-6,8H2,1-2H3
InChIKeyXZWKJYSGDNKDCG-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.09
Rot. Bonds7

About 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile

2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile (PubChem CID 65248377) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile
PubChem CID65248377
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile
SMILESCC(C)(C#N)CCNCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-9(2,7-14)3-4-15-5-6-16-8-10(11,12)13/h15H,3-6,8H2,1-2H3
InChIKeyXZWKJYSGDNKDCG-UHFFFAOYSA-N
XLogP2.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile (CID 65248377) is 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile is CC(C)(C#N)CCNCCOCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
The InChIKey is XZWKJYSGDNKDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-9(2,7-14)3-4-15-5-6-16-8-10(11,12)13/h15H,3-6,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile?
2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile has a molecular weight of 238.25 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanenitrile is sourced from PubChem (CID 65248377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).