2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile

C9H14F3NO — CID 65378483

IUPAC2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile
SMILESCCC(C)(C#N)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-3-8(2,6-13)4-5-14-7-9(10,11)12/h3-5,7H2,1-2H3
InChIKeyHUQJGICAJINGSY-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.90
Rot. Bonds5

About 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile

2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile (PubChem CID 65378483) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile
PubChem CID65378483
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile
SMILESCCC(C)(C#N)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-3-8(2,6-13)4-5-14-7-9(10,11)12/h3-5,7H2,1-2H3
InChIKeyHUQJGICAJINGSY-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
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-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
The IUPAC name of 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile (CID 65378483) is 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile.
What is the SMILES notation for 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
The canonical SMILES for 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile is CCC(C)(C#N)CCOCC(F)(F)F.
What is the InChIKey of 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
The InChIKey is HUQJGICAJINGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-3-8(2,6-13)4-5-14-7-9(10,11)12/h3-5,7H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
2-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile has a molecular weight of 209.21 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-ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile is sourced from PubChem (CID 65378483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).