3,3,3-trifluoro-2-(propoxymethyl)propanenitrile

C7H10F3NO — CID 103368333

IUPAC3,3,3-trifluoro-2-(propoxymethyl)propanenitrile
SMILESCCCOCC(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-2-3-12-5-6(4-11)7(8,9)10/h6H,2-3,5H2,1H3
InChIKeyMXKGFIZOIMDLOC-UHFFFAOYSA-N
MW181.16 g/mol
LogP2.12
Rot. Bonds4

About 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile

3,3,3-trifluoro-2-(propoxymethyl)propanenitrile (PubChem CID 103368333) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(propoxymethyl)propanenitrile
PubChem CID103368333
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name3,3,3-trifluoro-2-(propoxymethyl)propanenitrile
SMILESCCCOCC(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-2-3-12-5-6(4-11)7(8,9)10/h6H,2-3,5H2,1H3
InChIKeyMXKGFIZOIMDLOC-UHFFFAOYSA-N
XLogP2.12
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 52.12
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 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile (CID 103368333) is 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile is CCCOCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile?
The InChIKey is MXKGFIZOIMDLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-2-3-12-5-6(4-11)7(8,9)10/h6H,2-3,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile?
3,3,3-trifluoro-2-(propoxymethyl)propanenitrile has a molecular weight of 181.16 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(propoxymethyl)propanenitrile is sourced from PubChem (CID 103368333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).