2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile

C8H10F3NO — CID 126556589

IUPAC2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile
SMILESN#CCC1CCC(C(F)(F)F)OC1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7-2-1-6(3-4-12)5-13-7/h6-7H,1-3,5H2
InChIKeyGLCPEHGYEFWDRK-UHFFFAOYSA-N
MW193.17 g/mol
LogP2.26
Rot. Bonds1

About 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile

2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile (PubChem CID 126556589) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile
PubChem CID126556589
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile
SMILESN#CCC1CCC(C(F)(F)F)OC1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7-2-1-6(3-4-12)5-13-7/h6-7H,1-3,5H2
InChIKeyGLCPEHGYEFWDRK-UHFFFAOYSA-N
XLogP2.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile?
The IUPAC name of 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile (CID 126556589) is 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile?
The canonical SMILES for 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile is N#CCC1CCC(C(F)(F)F)OC1.
What is the InChIKey of 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile?
The InChIKey is GLCPEHGYEFWDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c9-8(10,11)7-2-1-6(3-4-12)5-13-7/h6-7H,1-3,5H2.
What are the key properties of 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile?
2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile has a molecular weight of 193.17 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)oxan-3-yl]acetonitrile is sourced from PubChem (CID 126556589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).