2-(trifluoromethoxy)propanenitrile

C4H4F3NO — CID 154102829

IUPAC2-(trifluoromethoxy)propanenitrile
SMILESCC(C#N)OC(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(2-8)9-4(5,6)7/h3H,1H3
InChIKeyKJKKAZOJAFQLTQ-UHFFFAOYSA-N
MW139.08 g/mol
LogP1.43
Rot. Bonds1

About 2-(trifluoromethoxy)propanenitrile

2-(trifluoromethoxy)propanenitrile (PubChem CID 154102829) has the molecular formula C4H4F3NO and a molecular weight of 139.08 g/mol. Its IUPAC name is 2-(trifluoromethoxy)propanenitrile.

Molecular Properties

Compound Name2-(trifluoromethoxy)propanenitrile
PubChem CID154102829
Molecular FormulaC4H4F3NO
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC Name2-(trifluoromethoxy)propanenitrile
SMILESCC(C#N)OC(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(2-8)9-4(5,6)7/h3H,1H3
InChIKeyKJKKAZOJAFQLTQ-UHFFFAOYSA-N
XLogP1.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2,2-Trifluoroethoxy)propionitrile
CID 24710265
3,3,3-Trifluoro-2-(fluoromethoxy)propanenitrile
CID 14885168
1,1,1-Trifluoropropan-2-yl cyanate
CID 19957966
3-(2,2-Difluoroethoxy)propanenitrile
CID 53412891
2-(2,2,2-Trifluoroethoxy)propanenitrile
CID 61693457
3-Trifluoromethoxy-propionitrile
CID 65803652
3-(1,1,1-Trifluoropropan-2-yloxy)propanenitrile
CID 66274802
2-(2,2-Difluoropropoxy)acetonitrile
CID 84648224
3-(1,1,2-Trifluoroethoxy)propanenitrile
CID 87460715
3-(1,2,2-Trifluoroethoxy)propanenitrile
CID 87460716
4,4,4-Trifluoro-3-methoxybutanenitrile
CID 130737330
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yloxy)propanenitrile
CID 139685061

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)propanenitrile?
The IUPAC name of 2-(trifluoromethoxy)propanenitrile (CID 154102829) is 2-(trifluoromethoxy)propanenitrile.
What is the SMILES notation for 2-(trifluoromethoxy)propanenitrile?
The canonical SMILES for 2-(trifluoromethoxy)propanenitrile is CC(C#N)OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)propanenitrile?
The InChIKey is KJKKAZOJAFQLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO/c1-3(2-8)9-4(5,6)7/h3H,1H3.
What are the key properties of 2-(trifluoromethoxy)propanenitrile?
2-(trifluoromethoxy)propanenitrile has a molecular weight of 139.08 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)propanenitrile is sourced from PubChem (CID 154102829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).