2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone

C18H25BrO2 — CID 116750033

IUPAC2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2cccc(Br)c2)CCC(C)(C)CC1
InChIInChI=1S/C18H25BrO2/c1-4-21-18(10-8-17(2,3)9-11-18)16(20)13-14-6-5-7-15(19)12-14/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyYCNNOKQWVMLWLU-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.94
Rot. Bonds5

About 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone

2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone (PubChem CID 116750033) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone
PubChem CID116750033
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2cccc(Br)c2)CCC(C)(C)CC1
InChIInChI=1S/C18H25BrO2/c1-4-21-18(10-8-17(2,3)9-11-18)16(20)13-14-6-5-7-15(19)12-14/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyYCNNOKQWVMLWLU-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889
1-(1-ethoxy-4-methylcyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116749463
2-(3-bromophenyl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567658
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169
2-(3-bromo-5-fluorophenyl)-1-(1-ethoxycyclopentyl)ethanone
CID 116747912
1-(1-ethoxy-4,4-dimethylcyclohexyl)propan-1-one
CID 83226738
2-(3,4-dimethylphenyl)-1-(1-ethoxycyclopentyl)ethanone
CID 116747781
2-(3-bromo-5-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750349
2-(3,4-dimethylphenyl)-1-(1-ethoxycyclohexyl)ethanone
CID 116748329
2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750208
1-(1-aminocyclobutyl)-3-(3-bromophenyl)propan-2-one
CID 116591315
2-(2,3-dihydro-1H-inden-5-yl)-1-(1-ethoxycyclohexyl)ethanone
CID 116748406

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone (CID 116750033) is 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone is CCOC1(C(=O)Cc2cccc(Br)c2)CCC(C)(C)CC1.
What is the InChIKey of 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone?
The InChIKey is YCNNOKQWVMLWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-4-21-18(10-8-17(2,3)9-11-18)16(20)13-14-6-5-7-15(19)12-14/h5-7,12H,4,8-11,13H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone?
2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone has a molecular weight of 353.30 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 116750033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).