[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane

C17H24BrFO2 — CID 114458761

IUPAC[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
SMILESCOc1cc(F)c(C(Br)CC2CCCCCC2)cc1OC
InChIInChI=1S/C17H24BrFO2/c1-20-16-10-13(15(19)11-17(16)21-2)14(18)9-12-7-5-3-4-6-8-12/h10-12,14H,3-9H2,1-2H3
InChIKeyHLCJWJKWAJODKX-UHFFFAOYSA-N
MW359.28 g/mol
LogP5.64
Rot. Bonds5

About [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane

[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane (PubChem CID 114458761) has the molecular formula C17H24BrFO2 and a molecular weight of 359.28 g/mol. Its IUPAC name is [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane.

Molecular Properties

Compound Name[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
PubChem CID114458761
Molecular FormulaC17H24BrFO2
Molecular Weight359.28 g/mol
Exact Mass358.09
IUPAC Name[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
SMILESCOc1cc(F)c(C(Br)CC2CCCCCC2)cc1OC
InChIInChI=1S/C17H24BrFO2/c1-20-16-10-13(15(19)11-17(16)21-2)14(18)9-12-7-5-3-4-6-8-12/h10-12,14H,3-9H2,1-2H3
InChIKeyHLCJWJKWAJODKX-UHFFFAOYSA-N
XLogP5.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.28
LogP ≤ 55.64
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

[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
CID 114458768
1-(1-bromo-2-cyclopentylethyl)-2,4-difluoro-5-methylbenzene
CID 79730955
1-(1-bromo-2-cyclohexylethyl)-2,4-difluorobenzene
CID 63442452
[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane
CID 114458717
2-cyclobutyl-N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
CID 103163113
(R)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171213992
(S)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171233620
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-difluorobenzene
CID 103165898
2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
1-cyclopentyl-1-(2-fluoro-4,5-dimethoxyphenyl)-N-methylmethanamine
CID 55125015
1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
CID 63432125
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063

Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane?
The IUPAC name of [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane (CID 114458761) is [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane.
What is the SMILES notation for [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane?
The canonical SMILES for [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane is COc1cc(F)c(C(Br)CC2CCCCCC2)cc1OC.
What is the InChIKey of [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane?
The InChIKey is HLCJWJKWAJODKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFO2/c1-20-16-10-13(15(19)11-17(16)21-2)14(18)9-12-7-5-3-4-6-8-12/h10-12,14H,3-9H2,1-2H3.
What are the key properties of [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane?
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane has a molecular weight of 359.28 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane is sourced from PubChem (CID 114458761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).