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

C6H6F5NO — CID 175462203

IUPAC3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile
SMILESN#CCCOC(F)(F)C(F)C(F)F
InChIInChI=1S/C6H6F5NO/c7-4(5(8)9)6(10,11)13-3-1-2-12/h4-5H,1,3H2
InChIKeyFAWDFFVCVBSHPB-UHFFFAOYSA-N
MW203.11 g/mol
LogP2.11
Rot. Bonds5

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

3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile (PubChem CID 175462203) has the molecular formula C6H6F5NO and a molecular weight of 203.11 g/mol. Its IUPAC name is 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile.

Molecular Properties

Compound Name3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile
PubChem CID175462203
Molecular FormulaC6H6F5NO
Molecular Weight203.11 g/mol
Exact Mass203.04
IUPAC Name3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile
SMILESN#CCCOC(F)(F)C(F)C(F)F
InChIInChI=1S/C6H6F5NO/c7-4(5(8)9)6(10,11)13-3-1-2-12/h4-5H,1,3H2
InChIKeyFAWDFFVCVBSHPB-UHFFFAOYSA-N
XLogP2.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.11
LogP ≤ 52.11
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-(1,1,2,3,3-pentafluoropropoxy)propanenitrile?
The IUPAC name of 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile (CID 175462203) is 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile.
What is the SMILES notation for 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile?
The canonical SMILES for 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile is N#CCCOC(F)(F)C(F)C(F)F.
What is the InChIKey of 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile?
The InChIKey is FAWDFFVCVBSHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO/c7-4(5(8)9)6(10,11)13-3-1-2-12/h4-5H,1,3H2.
What are the key properties of 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile?
3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile has a molecular weight of 203.11 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,3,3-pentafluoropropoxy)propanenitrile is sourced from PubChem (CID 175462203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).