3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole

C10H7F3N2O — CID 167046967

IUPAC3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)C1=CCC=C(c2ncon2)C=C1
InChIInChI=1S/C10H7F3N2O/c11-10(12,13)8-3-1-2-7(4-5-8)9-14-6-16-15-9/h2-6H,1H2
InChIKeyNUJOPAPVIKNIPI-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.90
Rot. Bonds1

About 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole

3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole (PubChem CID 167046967) has the molecular formula C10H7F3N2O and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole
PubChem CID167046967
Molecular FormulaC10H7F3N2O
Molecular Weight228.17 g/mol
Exact Mass228.05
IUPAC Name3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)C1=CCC=C(c2ncon2)C=C1
InChIInChI=1S/C10H7F3N2O/c11-10(12,13)8-3-1-2-7(4-5-8)9-14-6-16-15-9/h2-6H,1H2
InChIKeyNUJOPAPVIKNIPI-UHFFFAOYSA-N
XLogP2.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole (CID 167046967) is 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole is FC(F)(F)C1=CCC=C(c2ncon2)C=C1.
What is the InChIKey of 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole?
The InChIKey is NUJOPAPVIKNIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O/c11-10(12,13)8-3-1-2-7(4-5-8)9-14-6-16-15-9/h2-6H,1H2.
What are the key properties of 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole?
3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole has a molecular weight of 228.17 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167046967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).