4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one

C14H17BrO2 — CID 83262616

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1ccc(CC2CCC(=O)CC2)cc1Br
InChIInChI=1S/C14H17BrO2/c1-17-14-7-4-11(9-13(14)15)8-10-2-5-12(16)6-3-10/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyUZARHHNXAGHDQK-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.76
Rot. Bonds3

About 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one

4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one (PubChem CID 83262616) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
PubChem CID83262616
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1ccc(CC2CCC(=O)CC2)cc1Br
InChIInChI=1S/C14H17BrO2/c1-17-14-7-4-11(9-13(14)15)8-10-2-5-12(16)6-3-10/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyUZARHHNXAGHDQK-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120433
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
CID 64507816
1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 64507177
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
5-(cyclopropylmethyl)-2-methoxyphenol
CID 115015182
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63460223
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one (CID 83262616) is 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one is COc1ccc(CC2CCC(=O)CC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is UZARHHNXAGHDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-17-14-7-4-11(9-13(14)15)8-10-2-5-12(16)6-3-10/h4,7,9-10H,2-3,5-6,8H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one?
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 297.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 83262616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).