1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone

C16H21BrO2 — CID 114341240

IUPAC1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OC1CCC(C)(C)CC1
InChIInChI=1S/C16H21BrO2/c1-11(18)14-5-4-12(17)10-15(14)19-13-6-8-16(2,3)9-7-13/h4-5,10,13H,6-9H2,1-3H3
InChIKeyOKDGDFDTVLMISP-UHFFFAOYSA-N
MW325.25 g/mol
LogP5.00
Rot. Bonds3

About 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone

1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone (PubChem CID 114341240) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
PubChem CID114341240
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OC1CCC(C)(C)CC1
InChIInChI=1S/C16H21BrO2/c1-11(18)14-5-4-12(17)10-15(14)19-13-6-8-16(2,3)9-7-13/h4-5,10,13H,6-9H2,1-3H3
InChIKeyOKDGDFDTVLMISP-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-cyclopentyloxyphenyl)ethanone
CID 70085923
1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 82971444
5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide
CID 114892302
4-bromo-2-cyclopentyloxybenzoic acid
CID 60763632
[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]methanamine
CID 114900857
1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone
CID 82967703
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
dipotassium;1-(5-bromo-2-cyclopentyloxyphenyl)ethanone;carbonate
CID 160914962
1-[5-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 82971519
5-chloro-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114340744
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
1-(5-bromo-2-cyclopentyloxyphenyl)ethanone;N-[1-(5-bromo-2-cyclopentyloxyphenyl)ethylidene]hydroxylamine
CID 160524221

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone (CID 114341240) is 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone is CC(=O)c1ccc(Br)cc1OC1CCC(C)(C)CC1.
What is the InChIKey of 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone?
The InChIKey is OKDGDFDTVLMISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-11(18)14-5-4-12(17)10-15(14)19-13-6-8-16(2,3)9-7-13/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone?
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone has a molecular weight of 325.25 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone is sourced from PubChem (CID 114341240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).