3-(2,2,2-trifluoroethoxy)butanenitrile

C6H8F3NO — CID 114995231

IUPAC3-(2,2,2-trifluoroethoxy)butanenitrile
SMILESCC(CC#N)OCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-5(2-3-10)11-4-6(7,8)9/h5H,2,4H2,1H3
InChIKeyANRQYYMELPPTPW-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.87
Rot. Bonds3

About 3-(2,2,2-trifluoroethoxy)butanenitrile

3-(2,2,2-trifluoroethoxy)butanenitrile (PubChem CID 114995231) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)butanenitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)butanenitrile
PubChem CID114995231
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name3-(2,2,2-trifluoroethoxy)butanenitrile
SMILESCC(CC#N)OCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-5(2-3-10)11-4-6(7,8)9/h5H,2,4H2,1H3
InChIKeyANRQYYMELPPTPW-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)butanenitrile?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)butanenitrile (CID 114995231) is 3-(2,2,2-trifluoroethoxy)butanenitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)butanenitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)butanenitrile is CC(CC#N)OCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)butanenitrile?
The InChIKey is ANRQYYMELPPTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-5(2-3-10)11-4-6(7,8)9/h5H,2,4H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)butanenitrile?
3-(2,2,2-trifluoroethoxy)butanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)butanenitrile is sourced from PubChem (CID 114995231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).