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

C5H6F3NO — CID 87460716

IUPAC3-(1,2,2-trifluoroethoxy)propanenitrile
SMILESN#CCCOC(F)C(F)F
InChIInChI=1S/C5H6F3NO/c6-4(7)5(8)10-3-1-2-9/h4-5H,1,3H2
InChIKeyMXKBSQFMFUCGMJ-UHFFFAOYSA-N
MW153.10 g/mol
LogP1.48
Rot. Bonds4

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

3-(1,2,2-trifluoroethoxy)propanenitrile (PubChem CID 87460716) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is 3-(1,2,2-trifluoroethoxy)propanenitrile.

Molecular Properties

Compound Name3-(1,2,2-trifluoroethoxy)propanenitrile
PubChem CID87460716
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name3-(1,2,2-trifluoroethoxy)propanenitrile
SMILESN#CCCOC(F)C(F)F
InChIInChI=1S/C5H6F3NO/c6-4(7)5(8)10-3-1-2-9/h4-5H,1,3H2
InChIKeyMXKBSQFMFUCGMJ-UHFFFAOYSA-N
XLogP1.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 51.48
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-(1,2,2-trifluoroethoxy)propanenitrile?
The IUPAC name of 3-(1,2,2-trifluoroethoxy)propanenitrile (CID 87460716) is 3-(1,2,2-trifluoroethoxy)propanenitrile.
What is the SMILES notation for 3-(1,2,2-trifluoroethoxy)propanenitrile?
The canonical SMILES for 3-(1,2,2-trifluoroethoxy)propanenitrile is N#CCCOC(F)C(F)F.
What is the InChIKey of 3-(1,2,2-trifluoroethoxy)propanenitrile?
The InChIKey is MXKBSQFMFUCGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO/c6-4(7)5(8)10-3-1-2-9/h4-5H,1,3H2.
What are the key properties of 3-(1,2,2-trifluoroethoxy)propanenitrile?
3-(1,2,2-trifluoroethoxy)propanenitrile has a molecular weight of 153.10 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trifluoroethoxy)propanenitrile is sourced from PubChem (CID 87460716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).