2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile

C8H12F3NO — CID 65256593

IUPAC2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile
SMILESCC(C)(C#N)CCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-7(2,5-12)3-4-13-6-8(9,10)11/h3-4,6H2,1-2H3
InChIKeyRPRCWZFKDCTOGR-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.51
Rot. Bonds4

About 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile

2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile (PubChem CID 65256593) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile
PubChem CID65256593
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile
SMILESCC(C)(C#N)CCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-7(2,5-12)3-4-13-6-8(9,10)11/h3-4,6H2,1-2H3
InChIKeyRPRCWZFKDCTOGR-UHFFFAOYSA-N
XLogP2.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.51
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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Related Compounds

Tricyano-ethoxypropane
CID 57309063
2-(2,2-Difluoro-3,3-dimethylbutoxy)acetonitrile
CID 58044594
4-(2,2-Difluoroethoxy)-2-methylbutanenitrile
CID 176101480
2-Methyl-4-(2,2,2-trifluoroethoxy)butanenitrile
CID 176101483
2,3-Dimethyl-2-(trifluoromethoxymethyl)butanenitrile
CID 177368983
2,2-Dimethyl-5-(2,2,2-trifluoroethoxy)pentanenitrile
CID 65257753
2-Ethyl-2-methyl-4-(2,2,2-trifluoroethoxy)butanenitrile
CID 65378483
2-[1-(2,2,2-Trifluoroethoxymethyl)cyclopropyl]acetonitrile
CID 65493644
2,2-Dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66276328
4-(2,2-Difluoroethoxy)-2,2-dimethylbutanenitrile
CID 82003861
5-(2,2-Difluoroethoxy)-2,2-dimethylpentanenitrile
CID 82003959
2-[1-(2,2-Difluoroethoxymethyl)cyclopropyl]acetonitrile
CID 82004262

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile (CID 65256593) is 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile is CC(C)(C#N)CCOCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
The InChIKey is RPRCWZFKDCTOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-7(2,5-12)3-4-13-6-8(9,10)11/h3-4,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile?
2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile has a molecular weight of 195.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile is sourced from PubChem (CID 65256593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).