2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone

C15H18BrFO2 — CID 103450671

IUPAC2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
SMILESCC1CCC(O)(C(=O)Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C15H18BrFO2/c1-10-4-6-15(19,7-5-10)14(18)8-11-2-3-12(16)9-13(11)17/h2-3,9-10,19H,4-8H2,1H3
InChIKeyUDOMCKYWMJSAQA-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.64
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone

2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone (PubChem CID 103450671) has the molecular formula C15H18BrFO2 and a molecular weight of 329.21 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
PubChem CID103450671
Molecular FormulaC15H18BrFO2
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
SMILESCC1CCC(O)(C(=O)Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C15H18BrFO2/c1-10-4-6-15(19,7-5-10)14(18)8-11-2-3-12(16)9-13(11)17/h2-3,9-10,19H,4-8H2,1H3
InChIKeyUDOMCKYWMJSAQA-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65117845
2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclopentyl)ethanone
CID 114968454
2-(4-bromo-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116707049
1-(1-aminocyclopropyl)-2-(4-bromo-2-fluorophenyl)ethanone
CID 116576707
1-(1-aminocyclobutyl)-2-(4-bromo-2-fluorophenyl)ethanone
CID 116598573
2-(4-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79064667
1-[1-(aminomethyl)cyclopentyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116601033
2-(2,4-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749232
2-(3-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450824
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanone
CID 79062774
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107186821

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone (CID 103450671) is 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone is CC1CCC(O)(C(=O)Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone?
The InChIKey is UDOMCKYWMJSAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2/c1-10-4-6-15(19,7-5-10)14(18)8-11-2-3-12(16)9-13(11)17/h2-3,9-10,19H,4-8H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone?
2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone has a molecular weight of 329.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone is sourced from PubChem (CID 103450671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).