1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone

C16H21BrO2 — CID 64728614

IUPAC1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone
SMILESCC1CC(C)CC(OCC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H21BrO2/c1-11-7-12(2)9-15(8-11)19-10-16(18)13-3-5-14(17)6-4-13/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyQRTDKZZPGZVKDE-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.47
Rot. Bonds4

About 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone

1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone (PubChem CID 64728614) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone
PubChem CID64728614
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone
SMILESCC1CC(C)CC(OCC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H21BrO2/c1-11-7-12(2)9-15(8-11)19-10-16(18)13-3-5-14(17)6-4-13/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyQRTDKZZPGZVKDE-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-2-(4-methylcyclohexyl)oxyethanone
CID 43798677
2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone
CID 43800934
1-(4-bromophenyl)-2-(cyclopentylmethoxy)ethanone
CID 66321803
(3aR,5R,7aS)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292423
(3aS,5R,7aR)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98254827
1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone
CID 114594153
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800920
7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256136
4-bromo-2-[(3,5-dimethylcyclohexyl)oxymethyl]-1-methoxybenzene
CID 64730795
1-(4-bromophenyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethanone
CID 63865706
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone (CID 64728614) is 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone is CC1CC(C)CC(OCC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
The InChIKey is QRTDKZZPGZVKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-11-7-12(2)9-15(8-11)19-10-16(18)13-3-5-14(17)6-4-13/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone has a molecular weight of 325.25 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone is sourced from PubChem (CID 64728614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).