1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene

C16H22BrFO2 — CID 106828562

IUPAC1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)C2(C)CCCCC2)cc1OC
InChIInChI=1S/C16H22BrFO2/c1-16(7-5-4-6-8-16)15(17)11-9-13(19-2)14(20-3)10-12(11)18/h9-10,15H,4-8H2,1-3H3
InChIKeyJPDVHWQNSXRQSR-UHFFFAOYSA-N
MW345.25 g/mol
LogP5.25
Rot. Bonds4

About 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene

1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene (PubChem CID 106828562) has the molecular formula C16H22BrFO2 and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene
PubChem CID106828562
Molecular FormulaC16H22BrFO2
Molecular Weight345.25 g/mol
Exact Mass344.08
IUPAC Name1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)C2(C)CCCCC2)cc1OC
InChIInChI=1S/C16H22BrFO2/c1-16(7-5-4-6-8-16)15(17)11-9-13(19-2)14(20-3)10-12(11)18/h9-10,15H,4-8H2,1-3H3
InChIKeyJPDVHWQNSXRQSR-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106828592
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
CID 114458761
(2-chloro-4,5-dimethoxyphenyl)-(1-methylcyclohexyl)methanol
CID 106828309
2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene
CID 106828529
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(1-methylcyclopentyl)methyl]ethanamine
CID 103394756
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 119324657
1-bromo-5-[bromo-(1-ethylcyclopentyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396453
1-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexan-1-amine
CID 117418048
1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447865
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521585
(S)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171233620
(R)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171213992

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The IUPAC name of 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene (CID 106828562) is 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene is COc1cc(F)c(C(Br)C2(C)CCCCC2)cc1OC.
What is the InChIKey of 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The InChIKey is JPDVHWQNSXRQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO2/c1-16(7-5-4-6-8-16)15(17)11-9-13(19-2)14(20-3)10-12(11)18/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene has a molecular weight of 345.25 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene is sourced from PubChem (CID 106828562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).