(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone

C16H21BrO2 — CID 105105211

IUPAC(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
SMILESCOc1ccc(Br)c(C(=O)C2CC(C)CC(C)C2)c1
InChIInChI=1S/C16H21BrO2/c1-10-6-11(2)8-12(7-10)16(18)14-9-13(19-3)4-5-15(14)17/h4-5,9-12H,6-8H2,1-3H3
InChIKeyGBDKELAHINTJGF-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.71
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone

(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone (PubChem CID 105105211) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
PubChem CID105105211
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
SMILESCOc1ccc(Br)c(C(=O)C2CC(C)CC(C)C2)c1
InChIInChI=1S/C16H21BrO2/c1-10-6-11(2)8-12(7-10)16(18)14-9-13(19-3)4-5-15(14)17/h4-5,9-12H,6-8H2,1-3H3
InChIKeyGBDKELAHINTJGF-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methoxyphenyl)-(2-phenylcyclopropyl)methanone
CID 105134844
(3,5-dimethylcyclohexyl)-(4-methoxyphenyl)methanone
CID 64729483
(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114824771
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
2-bromo-N-[4-(cyclopropanecarbonylamino)phenyl]-5-methoxybenzamide
CID 42470780
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CID 105110975
2-bromo-5-methoxy-N-(3-methylcyclobutyl)aniline
CID 104860257
(4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
CID 114975303
2-bromo-N-cyclopropyl-5-methoxy-N-methylbenzamide
CID 55026519
2-bromo-N-(4-chlorocyclohexyl)-5-methoxybenzamide
CID 114296895
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 7500336
(2-bromo-5-methoxyphenyl)-(2-bromophenyl)methanone
CID 138970439

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone (CID 105105211) is (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone is COc1ccc(Br)c(C(=O)C2CC(C)CC(C)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
The InChIKey is GBDKELAHINTJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-10-6-11(2)8-12(7-10)16(18)14-9-13(19-3)4-5-15(14)17/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone has a molecular weight of 325.25 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone is sourced from PubChem (CID 105105211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).