2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone

C17H22BrFO2 — CID 116750208

IUPAC2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2ccc(F)c(Br)c2)CCC(C)(C)CC1
InChIInChI=1S/C17H22BrFO2/c1-16(2)6-8-17(21-3,9-7-16)15(20)11-12-4-5-14(19)13(18)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYHCSTGALHWVKLM-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.69
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone

2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone (PubChem CID 116750208) has the molecular formula C17H22BrFO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
PubChem CID116750208
Molecular FormulaC17H22BrFO2
Molecular Weight357.26 g/mol
Exact Mass356.08
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2ccc(F)c(Br)c2)CCC(C)(C)CC1
InChIInChI=1S/C17H22BrFO2/c1-16(2)6-8-17(21-3,9-7-16)15(20)11-12-4-5-14(19)13(18)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYHCSTGALHWVKLM-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 103039525
2-(3-bromo-5-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750349
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169
2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750334
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749228
1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 65391381
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369
2-(2-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750372
2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 107884128
2-(4-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706780

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone (CID 116750208) is 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone is COC1(C(=O)Cc2ccc(F)c(Br)c2)CCC(C)(C)CC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The InChIKey is YHCSTGALHWVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFO2/c1-16(2)6-8-17(21-3,9-7-16)15(20)11-12-4-5-14(19)13(18)10-12/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone has a molecular weight of 357.26 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 116750208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).