3-(1,2,3-trifluoropropoxy)propanenitrile

C6H8F3NO — CID 175462226

IUPAC3-(1,2,3-trifluoropropoxy)propanenitrile
SMILESN#CCCOC(F)C(F)CF
InChIInChI=1S/C6H8F3NO/c7-4-5(8)6(9)11-3-1-2-10/h5-6H,1,3-4H2
InChIKeyAOQVULVDDYESGS-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.52
Rot. Bonds5

About 3-(1,2,3-trifluoropropoxy)propanenitrile

3-(1,2,3-trifluoropropoxy)propanenitrile (PubChem CID 175462226) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 3-(1,2,3-trifluoropropoxy)propanenitrile.

Molecular Properties

Compound Name3-(1,2,3-trifluoropropoxy)propanenitrile
PubChem CID175462226
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name3-(1,2,3-trifluoropropoxy)propanenitrile
SMILESN#CCCOC(F)C(F)CF
InChIInChI=1S/C6H8F3NO/c7-4-5(8)6(9)11-3-1-2-10/h5-6H,1,3-4H2
InChIKeyAOQVULVDDYESGS-UHFFFAOYSA-N
XLogP1.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

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 3-(1,2,3-trifluoropropoxy)propanenitrile?
The IUPAC name of 3-(1,2,3-trifluoropropoxy)propanenitrile (CID 175462226) is 3-(1,2,3-trifluoropropoxy)propanenitrile.
What is the SMILES notation for 3-(1,2,3-trifluoropropoxy)propanenitrile?
The canonical SMILES for 3-(1,2,3-trifluoropropoxy)propanenitrile is N#CCCOC(F)C(F)CF.
What is the InChIKey of 3-(1,2,3-trifluoropropoxy)propanenitrile?
The InChIKey is AOQVULVDDYESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-4-5(8)6(9)11-3-1-2-10/h5-6H,1,3-4H2.
What are the key properties of 3-(1,2,3-trifluoropropoxy)propanenitrile?
3-(1,2,3-trifluoropropoxy)propanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3-trifluoropropoxy)propanenitrile is sourced from PubChem (CID 175462226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).