4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol

C16H19BrN2O2 — CID 136885770

IUPAC4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC1(C)CCC(c2noc(-c3cc(Br)ccc3O)n2)CC1
InChIInChI=1S/C16H19BrN2O2/c1-16(2)7-5-10(6-8-16)14-18-15(21-19-14)12-9-11(17)3-4-13(12)20/h3-4,9-10,20H,5-8H2,1-2H3
InChIKeyRKQNMHAEHHVSEY-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.89
Rot. Bonds2

About 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol

4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136885770) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136885770
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC1(C)CCC(c2noc(-c3cc(Br)ccc3O)n2)CC1
InChIInChI=1S/C16H19BrN2O2/c1-16(2)7-5-10(6-8-16)14-18-15(21-19-14)12-9-11(17)3-4-13(12)20/h3-4,9-10,20H,5-8H2,1-2H3
InChIKeyRKQNMHAEHHVSEY-UHFFFAOYSA-N
XLogP4.89
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773
5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136700964
4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136871125
2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 65391547
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811681
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65389774
3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392148
4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65400419
4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678833
4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluorophenol
CID 136789963

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136885770) is 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol is CC1(C)CCC(c2noc(-c3cc(Br)ccc3O)n2)CC1.
What is the InChIKey of 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is RKQNMHAEHHVSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-16(2)7-5-10(6-8-16)14-18-15(21-19-14)12-9-11(17)3-4-13(12)20/h3-4,9-10,20H,5-8H2,1-2H3.
What are the key properties of 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 351.24 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136885770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).