5,5,5-trifluoropentanenitrile

C5H6F3N — CID 11819135

IUPAC5,5,5-trifluoropentanenitrile
SMILESN#CCCCC(F)(F)F
InChIInChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2
InChIKeyJUBKTXQLCVDDLL-UHFFFAOYSA-N
MW137.10 g/mol
LogP2.24
Rot. Bonds2

About 5,5,5-trifluoropentanenitrile

5,5,5-trifluoropentanenitrile (PubChem CID 11819135) has the molecular formula C5H6F3N and a molecular weight of 137.10 g/mol. Its IUPAC name is 5,5,5-trifluoropentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoropentanenitrile
PubChem CID11819135
Molecular FormulaC5H6F3N
Molecular Weight137.10 g/mol
Exact Mass137.05
IUPAC Name5,5,5-trifluoropentanenitrile
SMILESN#CCCCC(F)(F)F
InChIInChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2
InChIKeyJUBKTXQLCVDDLL-UHFFFAOYSA-N
XLogP2.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.10
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5,5,5-trifluoropentanenitrile?
The IUPAC name of 5,5,5-trifluoropentanenitrile (CID 11819135) is 5,5,5-trifluoropentanenitrile.
What is the SMILES notation for 5,5,5-trifluoropentanenitrile?
The canonical SMILES for 5,5,5-trifluoropentanenitrile is N#CCCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoropentanenitrile?
The InChIKey is JUBKTXQLCVDDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2.
What are the key properties of 5,5,5-trifluoropentanenitrile?
5,5,5-trifluoropentanenitrile has a molecular weight of 137.10 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoropentanenitrile is sourced from PubChem (CID 11819135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).