1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone

C17H23BrO2 — CID 82971444

IUPAC1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H23BrO2/c1-11-7-14(10-17(3,4)9-11)20-16-8-13(18)5-6-15(16)12(2)19/h5-6,8,11,14H,7,9-10H2,1-4H3
InChIKeyVRPLSZBAWSTFQA-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.25
Rot. Bonds3

About 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone

1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone (PubChem CID 82971444) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
PubChem CID82971444
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H23BrO2/c1-11-7-14(10-17(3,4)9-11)20-16-8-13(18)5-6-15(16)12(2)19/h5-6,8,11,14H,7,9-10H2,1-4H3
InChIKeyVRPLSZBAWSTFQA-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 82971519
4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 114903690
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
CID 114341240
1-(4-bromo-2-cyclopentyloxyphenyl)ethanone
CID 70085923
1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 104613255
(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate
CID 63541868
2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 114888603
4-amino-3-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 63356624
2-amino-5-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 61307766
3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline
CID 63457933
5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 107929541
3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 63514188

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone (CID 82971444) is 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone is CC(=O)c1ccc(Br)cc1OC1CC(C)CC(C)(C)C1.
What is the InChIKey of 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
The InChIKey is VRPLSZBAWSTFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-11-7-14(10-17(3,4)9-11)20-16-8-13(18)5-6-15(16)12(2)19/h5-6,8,11,14H,7,9-10H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone has a molecular weight of 339.27 g/mol, XLogP of 5.25, 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-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone is sourced from PubChem (CID 82971444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).