3-fluoro-2-(trifluoromethoxy)propanenitrile

C4H3F4NO — CID 174927993

IUPAC3-fluoro-2-(trifluoromethoxy)propanenitrile
SMILESN#CC(CF)OC(F)(F)F
InChIInChI=1S/C4H3F4NO/c5-1-3(2-9)10-4(6,7)8/h3H,1H2
InChIKeyLYAYXVDQXZUAIU-UHFFFAOYSA-N
MW157.07 g/mol
LogP1.38
Rot. Bonds2

About 3-fluoro-2-(trifluoromethoxy)propanenitrile

3-fluoro-2-(trifluoromethoxy)propanenitrile (PubChem CID 174927993) has the molecular formula C4H3F4NO and a molecular weight of 157.07 g/mol. Its IUPAC name is 3-fluoro-2-(trifluoromethoxy)propanenitrile.

Molecular Properties

Compound Name3-fluoro-2-(trifluoromethoxy)propanenitrile
PubChem CID174927993
Molecular FormulaC4H3F4NO
Molecular Weight157.07 g/mol
Exact Mass157.02
IUPAC Name3-fluoro-2-(trifluoromethoxy)propanenitrile
SMILESN#CC(CF)OC(F)(F)F
InChIInChI=1S/C4H3F4NO/c5-1-3(2-9)10-4(6,7)8/h3H,1H2
InChIKeyLYAYXVDQXZUAIU-UHFFFAOYSA-N
XLogP1.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.07
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(trifluoromethoxy)propanenitrile?
The IUPAC name of 3-fluoro-2-(trifluoromethoxy)propanenitrile (CID 174927993) is 3-fluoro-2-(trifluoromethoxy)propanenitrile.
What is the SMILES notation for 3-fluoro-2-(trifluoromethoxy)propanenitrile?
The canonical SMILES for 3-fluoro-2-(trifluoromethoxy)propanenitrile is N#CC(CF)OC(F)(F)F.
What is the InChIKey of 3-fluoro-2-(trifluoromethoxy)propanenitrile?
The InChIKey is LYAYXVDQXZUAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F4NO/c5-1-3(2-9)10-4(6,7)8/h3H,1H2.
What are the key properties of 3-fluoro-2-(trifluoromethoxy)propanenitrile?
3-fluoro-2-(trifluoromethoxy)propanenitrile has a molecular weight of 157.07 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(trifluoromethoxy)propanenitrile is sourced from PubChem (CID 174927993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).