2-(8-fluorooctoxy)butanenitrile

C12H22FNO — CID 175318302

IUPAC2-(8-fluorooctoxy)butanenitrile
SMILESCCC(C#N)OCCCCCCCCF
InChIInChI=1S/C12H22FNO/c1-2-12(11-14)15-10-8-6-4-3-5-7-9-13/h12H,2-10H2,1H3
InChIKeyVZAWQASLWTVOLK-UHFFFAOYSA-N
MW215.31 g/mol
LogP3.62
Rot. Bonds10

About 2-(8-fluorooctoxy)butanenitrile

2-(8-fluorooctoxy)butanenitrile (PubChem CID 175318302) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is 2-(8-fluorooctoxy)butanenitrile.

Molecular Properties

Compound Name2-(8-fluorooctoxy)butanenitrile
PubChem CID175318302
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name2-(8-fluorooctoxy)butanenitrile
SMILESCCC(C#N)OCCCCCCCCF
InChIInChI=1S/C12H22FNO/c1-2-12(11-14)15-10-8-6-4-3-5-7-9-13/h12H,2-10H2,1H3
InChIKeyVZAWQASLWTVOLK-UHFFFAOYSA-N
XLogP3.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 53.62
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-(8-fluorooctoxy)butanenitrile?
The IUPAC name of 2-(8-fluorooctoxy)butanenitrile (CID 175318302) is 2-(8-fluorooctoxy)butanenitrile.
What is the SMILES notation for 2-(8-fluorooctoxy)butanenitrile?
The canonical SMILES for 2-(8-fluorooctoxy)butanenitrile is CCC(C#N)OCCCCCCCCF.
What is the InChIKey of 2-(8-fluorooctoxy)butanenitrile?
The InChIKey is VZAWQASLWTVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO/c1-2-12(11-14)15-10-8-6-4-3-5-7-9-13/h12H,2-10H2,1H3.
What are the key properties of 2-(8-fluorooctoxy)butanenitrile?
2-(8-fluorooctoxy)butanenitrile has a molecular weight of 215.31 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluorooctoxy)butanenitrile is sourced from PubChem (CID 175318302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).