2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile

C6H3F3N2O — CID 84767040

IUPAC2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile
SMILESN#CCc1conc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)5-4(1-2-10)3-12-11-5/h3H,1H2
InChIKeyBUSRKITYMBSLPH-UHFFFAOYSA-N
MW176.10 g/mol
LogP1.76
Rot. Bonds1

About 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile

2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile (PubChem CID 84767040) has the molecular formula C6H3F3N2O and a molecular weight of 176.10 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile
PubChem CID84767040
Molecular FormulaC6H3F3N2O
Molecular Weight176.10 g/mol
Exact Mass176.02
IUPAC Name2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile
SMILESN#CCc1conc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O/c7-6(8,9)5-4(1-2-10)3-12-11-5/h3H,1H2
InChIKeyBUSRKITYMBSLPH-UHFFFAOYSA-N
XLogP1.76
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.10
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile (CID 84767040) is 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile is N#CCc1conc1C(F)(F)F.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile?
The InChIKey is BUSRKITYMBSLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O/c7-6(8,9)5-4(1-2-10)3-12-11-5/h3H,1H2.
What are the key properties of 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile?
2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile has a molecular weight of 176.10 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]acetonitrile is sourced from PubChem (CID 84767040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).