2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile

C9H12F5NO — CID 175318342

IUPAC2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile
SMILESCCC(C#N)OCC(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H12F5NO/c1-2-5(3-15)16-4-6(10)7(11)8(12)9(13)14/h5-9H,2,4H2,1H3
InChIKeyOKUNJXDPGJIVEW-UHFFFAOYSA-N
MW245.19 g/mol
LogP2.58
Rot. Bonds7

About 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile

2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile (PubChem CID 175318342) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile.

Molecular Properties

Compound Name2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile
PubChem CID175318342
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile
SMILESCCC(C#N)OCC(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H12F5NO/c1-2-5(3-15)16-4-6(10)7(11)8(12)9(13)14/h5-9H,2,4H2,1H3
InChIKeyOKUNJXDPGJIVEW-UHFFFAOYSA-N
XLogP2.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile?
The IUPAC name of 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile (CID 175318342) is 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile.
What is the SMILES notation for 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile?
The canonical SMILES for 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile is CCC(C#N)OCC(F)C(F)C(F)C(F)F.
What is the InChIKey of 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile?
The InChIKey is OKUNJXDPGJIVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO/c1-2-5(3-15)16-4-6(10)7(11)8(12)9(13)14/h5-9H,2,4H2,1H3.
What are the key properties of 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile?
2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile has a molecular weight of 245.19 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,5-pentafluoropentoxy)butanenitrile is sourced from PubChem (CID 175318342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).