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

C6H8F3NO — CID 43174863

IUPAC2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile
SMILESCC(C#N)COCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-5(2-10)3-11-4-6(7,8)9/h5H,3-4H2,1H3
InChIKeyVWVHHWQYUXZZPZ-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.72
Rot. Bonds3

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

2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile (PubChem CID 43174863) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile
PubChem CID43174863
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile
SMILESCC(C#N)COCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-5(2-10)3-11-4-6(7,8)9/h5H,3-4H2,1H3
InChIKeyVWVHHWQYUXZZPZ-UHFFFAOYSA-N
XLogP1.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-Methylpropoxy)propanenitrile
CID 100890
3-(2,2,2-Trifluoroethoxy)propionitrile
CID 24710265
3,3-Difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 20598414
3-(2,2-Difluoroethoxy)propanenitrile
CID 53412891
2-(4,4,4-Trifluoro-3-methylbutan-2-yl)oxyacetonitrile
CID 59060996
3-(1,1,1-Trifluoropropan-2-yloxy)propanenitrile
CID 66274802
3-(3,3,3-Trifluoropropoxy)propanenitrile
CID 82955077
2-(2,2-Difluoropropoxy)acetonitrile
CID 84648224
3-(1,1,2-Trifluoroethoxy)propanenitrile
CID 87460715
3-(1,2,2-Trifluoroethoxy)propanenitrile
CID 87460716
2-(2,2-Difluorobutoxy)acetonitrile
CID 88582097
3,3-Difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride
CID 91257230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile (CID 43174863) is 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile is CC(C#N)COCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile?
The InChIKey is VWVHHWQYUXZZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-5(2-10)3-11-4-6(7,8)9/h5H,3-4H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile?
2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile is sourced from PubChem (CID 43174863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).