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

C8H12F3NO — CID 82789268

IUPAC2-(4,4,4-trifluorobutoxy)butanenitrile
SMILESCCC(C#N)OCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-7(6-12)13-5-3-4-8(9,10)11/h7H,2-5H2,1H3
InChIKeySNTROLDVGJZNQT-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.65
Rot. Bonds5

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

2-(4,4,4-trifluorobutoxy)butanenitrile (PubChem CID 82789268) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutoxy)butanenitrile.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutoxy)butanenitrile
PubChem CID82789268
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name2-(4,4,4-trifluorobutoxy)butanenitrile
SMILESCCC(C#N)OCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-7(6-12)13-5-3-4-8(9,10)11/h7H,2-5H2,1H3
InChIKeySNTROLDVGJZNQT-UHFFFAOYSA-N
XLogP2.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.65
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-(4,4,4-trifluorobutoxy)butanenitrile?
The IUPAC name of 2-(4,4,4-trifluorobutoxy)butanenitrile (CID 82789268) is 2-(4,4,4-trifluorobutoxy)butanenitrile.
What is the SMILES notation for 2-(4,4,4-trifluorobutoxy)butanenitrile?
The canonical SMILES for 2-(4,4,4-trifluorobutoxy)butanenitrile is CCC(C#N)OCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutoxy)butanenitrile?
The InChIKey is SNTROLDVGJZNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-2-7(6-12)13-5-3-4-8(9,10)11/h7H,2-5H2,1H3.
What are the key properties of 2-(4,4,4-trifluorobutoxy)butanenitrile?
2-(4,4,4-trifluorobutoxy)butanenitrile has a molecular weight of 195.18 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutoxy)butanenitrile is sourced from PubChem (CID 82789268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).