2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole

C8H5F3N2O — CID 162598357

IUPAC2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCC1=CC=C1c1nnc(C(F)(F)F)o1
InChIInChI=1S/C8H5F3N2O/c1-4-2-3-5(4)6-12-13-7(14-6)8(9,10)11/h2-3H,1H3
InChIKeyAARVEKUHLBTFDY-UHFFFAOYSA-N
MW202.13 g/mol
LogP2.43
Rot. Bonds1

About 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole

2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 162598357) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID162598357
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCC1=CC=C1c1nnc(C(F)(F)F)o1
InChIInChI=1S/C8H5F3N2O/c1-4-2-3-5(4)6-12-13-7(14-6)8(9,10)11/h2-3H,1H3
InChIKeyAARVEKUHLBTFDY-UHFFFAOYSA-N
XLogP2.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 167496683
2-(4-Ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 170057086
2-(difluoromethyl)-5-[(Z)-pent-2-en-2-yl]-1,3,4-oxadiazole
CID 133679312
2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331096
2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole
CID 162559985
2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
CID 162722599
2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
CID 170733959
2-Hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
CID 123142500
2-Methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole
CID 123258191
2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 142173908
2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole
CID 143237409
ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331095

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 162598357) is 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole is CC1=CC=C1c1nnc(C(F)(F)F)o1.
What is the InChIKey of 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is AARVEKUHLBTFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c1-4-2-3-5(4)6-12-13-7(14-6)8(9,10)11/h2-3H,1H3.
What are the key properties of 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 202.13 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162598357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).