1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone

C16H21BrO2 — CID 82967703

IUPAC1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone
SMILESCCC1CCCCC1Oc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C16H21BrO2/c1-3-12-6-4-5-7-15(12)19-16-10-13(17)8-9-14(16)11(2)18/h8-10,12,15H,3-7H2,1-2H3
InChIKeyASTFRDLUUMENCY-UHFFFAOYSA-N
MW325.25 g/mol
LogP5.00
Rot. Bonds4

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

1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone (PubChem CID 82967703) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone
PubChem CID82967703
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone
SMILESCCC1CCCCC1Oc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C16H21BrO2/c1-3-12-6-4-5-7-15(12)19-16-10-13(17)8-9-14(16)11(2)18/h8-10,12,15H,3-7H2,1-2H3
InChIKeyASTFRDLUUMENCY-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-[5-chloro-2-(2-ethylcyclohexyl)oxyphenyl]ethanone
CID 63862858
(1R)-1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanol
CID 102948860
2-(2-aminocyclohexyl)oxy-4-bromobenzamide
CID 114907115
2-(2-ethylcyclohexyl)oxy-4-fluorobenzoic acid
CID 107014244
2-(2-ethylcyclohexyl)oxy-4-methoxybenzoic acid
CID 63862291
5-chloro-2-(2-ethylcyclohexyl)oxybenzoic acid
CID 63460526
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
CID 114341240
1-[5-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanamine
CID 63863014
1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
1-bromo-3-(2-ethylcyclohexyl)oxybenzene
CID 63863406
4-(2-ethylcyclohexyl)oxy-3-methoxybenzoic acid
CID 63862114

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone (CID 82967703) is 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone is CCC1CCCCC1Oc1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone?
The InChIKey is ASTFRDLUUMENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-3-12-6-4-5-7-15(12)19-16-10-13(17)8-9-14(16)11(2)18/h8-10,12,15H,3-7H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone?
1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone has a molecular weight of 325.25 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone is sourced from PubChem (CID 82967703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).