3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C9H5F3N2O — CID 175767600

IUPAC3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILES[2H]c1c(-c2ncon2)cccc1C(F)(F)F
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)7-3-1-2-6(4-7)8-13-5-15-14-8/h1-5H/i4D
InChIKeyLPEZPPVFFQTJOA-QYKNYGDISA-N
MW215.15 g/mol
LogP2.76
Rot. Bonds1

About 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 175767600) has the molecular formula C9H5F3N2O and a molecular weight of 215.15 g/mol. Its IUPAC name is 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID175767600
Molecular FormulaC9H5F3N2O
Molecular Weight215.15 g/mol
Exact Mass215.04
IUPAC Name3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILES[2H]c1c(-c2ncon2)cccc1C(F)(F)F
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)7-3-1-2-6(4-7)8-13-5-15-14-8/h1-5H/i4D
InChIKeyLPEZPPVFFQTJOA-QYKNYGDISA-N
XLogP2.76
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134228404
[3-(1,2,4-oxadiazol-3-yl)phenyl]boronic acid
CID 54772334
[3-(1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 134817586
3-(5-phenyl-3-pyridinyl)-1,2,4-oxadiazole
CID 69178344
2,2,2-trifluoro-1-[2-(1,2,4-oxadiazol-3-yl)-4-pyridinyl]ethanol
CID 146652936
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
4-bromo-5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-3-amine
CID 79557110
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 106395347
4-(1,2,4-oxadiazol-3-yl)benzenesulfonyl chloride
CID 84704593
2-(3-tert-butylphenyl)-5-(trifluoromethyl)pyridine
CID 58432818

Frequently Asked Questions

What is the IUPAC name of 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 175767600) is 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is [2H]c1c(-c2ncon2)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is LPEZPPVFFQTJOA-QYKNYGDISA-N. The full InChI is InChI=1S/C9H5F3N2O/c10-9(11,12)7-3-1-2-6(4-7)8-13-5-15-14-8/h1-5H/i4D.
What are the key properties of 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 215.15 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-deuterio-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 175767600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).