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

C10H16F3NO — CID 82789274

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

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

2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile (PubChem CID 82789274) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile
PubChem CID82789274
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile
SMILESCC(C)(C#N)CCOCCCC(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-9(2,8-14)5-7-15-6-3-4-10(11,12)13/h3-7H2,1-2H3
InChIKeyPCEYHMKMBBEMDZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile (CID 82789274) is 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile is CC(C)(C#N)CCOCCCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile?
The InChIKey is PCEYHMKMBBEMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-9(2,8-14)5-7-15-6-3-4-10(11,12)13/h3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile?
2,2-dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile 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-4-(4,4,4-trifluorobutoxy)butanenitrile is sourced from PubChem (CID 82789274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).