3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole

C9H10BrF3N2O — CID 112571687

IUPAC3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole
SMILESFC(F)(F)C1CCCC(c2nc(Br)no2)C1
InChIInChI=1S/C9H10BrF3N2O/c10-8-14-7(16-15-8)5-2-1-3-6(4-5)9(11,12)13/h5-6H,1-4H2
InChIKeyZPDGKNWEEIAHOD-UHFFFAOYSA-N
MW299.09 g/mol
LogP3.67
Rot. Bonds1

About 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole

3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole (PubChem CID 112571687) has the molecular formula C9H10BrF3N2O and a molecular weight of 299.09 g/mol. Its IUPAC name is 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole
PubChem CID112571687
Molecular FormulaC9H10BrF3N2O
Molecular Weight299.09 g/mol
Exact Mass297.99
IUPAC Name3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole
SMILESFC(F)(F)C1CCCC(c2nc(Br)no2)C1
InChIInChI=1S/C9H10BrF3N2O/c10-8-14-7(16-15-8)5-2-1-3-6(4-5)9(11,12)13/h5-6H,1-4H2
InChIKeyZPDGKNWEEIAHOD-UHFFFAOYSA-N
XLogP3.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860181
5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole
CID 112571735
4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
CID 103198815
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 64981970
2-amino-6-[3-(trifluoromethyl)cyclohexyl]-1H-1,3,5-triazine-4-thione
CID 83241432
3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 63043501
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323538
3-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 66423611
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103145892
cis-(1R,3S)-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine;hydrochloride
CID 156760181
(2S)-4-methylsulfonyl-2-[5-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]morpholine
CID 129339684

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole (CID 112571687) is 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole is FC(F)(F)C1CCCC(c2nc(Br)no2)C1.
What is the InChIKey of 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole?
The InChIKey is ZPDGKNWEEIAHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O/c10-8-14-7(16-15-8)5-2-1-3-6(4-5)9(11,12)13/h5-6H,1-4H2.
What are the key properties of 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole?
3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole has a molecular weight of 299.09 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazole is sourced from PubChem (CID 112571687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).