2,5,5-trifluoro-4-methoxypentanenitrile

C6H8F3NO — CID 140926714

IUPAC2,5,5-trifluoro-4-methoxypentanenitrile
SMILESCOC(CC(F)C#N)C(F)F
InChIInChI=1S/C6H8F3NO/c1-11-5(6(8)9)2-4(7)3-10/h4-6H,2H2,1H3
InChIKeyOPGXJDCZIMWPRN-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.52
Rot. Bonds4

About 2,5,5-trifluoro-4-methoxypentanenitrile

2,5,5-trifluoro-4-methoxypentanenitrile (PubChem CID 140926714) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 2,5,5-trifluoro-4-methoxypentanenitrile.

Molecular Properties

Compound Name2,5,5-trifluoro-4-methoxypentanenitrile
PubChem CID140926714
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name2,5,5-trifluoro-4-methoxypentanenitrile
SMILESCOC(CC(F)C#N)C(F)F
InChIInChI=1S/C6H8F3NO/c1-11-5(6(8)9)2-4(7)3-10/h4-6H,2H2,1H3
InChIKeyOPGXJDCZIMWPRN-UHFFFAOYSA-N
XLogP1.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trifluoro-4-methoxypentanenitrile?
The IUPAC name of 2,5,5-trifluoro-4-methoxypentanenitrile (CID 140926714) is 2,5,5-trifluoro-4-methoxypentanenitrile.
What is the SMILES notation for 2,5,5-trifluoro-4-methoxypentanenitrile?
The canonical SMILES for 2,5,5-trifluoro-4-methoxypentanenitrile is COC(CC(F)C#N)C(F)F.
What is the InChIKey of 2,5,5-trifluoro-4-methoxypentanenitrile?
The InChIKey is OPGXJDCZIMWPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-11-5(6(8)9)2-4(7)3-10/h4-6H,2H2,1H3.
What are the key properties of 2,5,5-trifluoro-4-methoxypentanenitrile?
2,5,5-trifluoro-4-methoxypentanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trifluoro-4-methoxypentanenitrile is sourced from PubChem (CID 140926714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).