1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane

C15H20BrClO2 — CID 103523791

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane
SMILESCOc1ccc(C2CCCCCC2Cl)c(OC)c1Br
InChIInChI=1S/C15H20BrClO2/c1-18-13-9-8-11(15(19-2)14(13)16)10-6-4-3-5-7-12(10)17/h8-10,12H,3-7H2,1-2H3
InChIKeyYZPVUOIYJPQCGV-UHFFFAOYSA-N
MW347.68 g/mol
LogP5.12
Rot. Bonds3

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane

1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane (PubChem CID 103523791) has the molecular formula C15H20BrClO2 and a molecular weight of 347.68 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane
PubChem CID103523791
Molecular FormulaC15H20BrClO2
Molecular Weight347.68 g/mol
Exact Mass346.03
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane
SMILESCOc1ccc(C2CCCCCC2Cl)c(OC)c1Br
InChIInChI=1S/C15H20BrClO2/c1-18-13-9-8-11(15(19-2)14(13)16)10-6-4-3-5-7-12(10)17/h8-10,12H,3-7H2,1-2H3
InChIKeyYZPVUOIYJPQCGV-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.68
LogP ≤ 55.12
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-[2-(3-bromo-2,4-dimethoxyphenyl)cycloheptyl]-N-methylmethanamine
CID 103524175
2-(3-bromo-2,4-dimethoxyphenyl)-N-ethylcycloheptan-1-amine
CID 103523809
2-(3-bromo-2,4-dimethoxyphenyl)-N-methylcyclopentan-1-amine
CID 103523805
3-bromo-1-(3-chlorocyclohexyl)-2,4-dimethoxybenzene
CID 103523936
1-[(1R,2R)-2-chlorocyclohexyl]-2-methoxybenzene
CID 101108843
[(3-bromo-2,4-dimethoxyphenyl)-cyclohexylmethyl]hydrazine
CID 103524580
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
2-(2,3,4-trimethoxyphenyl)cyclohexane-1-carboxamide
CID 56973896
2-(3-bromo-2,4-dimethoxyphenyl)morpholine
CID 117486500
1-[2-methoxy-3-[2-methoxy-3-(2-methylcycloheptyl)phenyl]phenyl]-2-methylcycloheptane
CID 163527973
1-chloro-2-(2-propoxyphenyl)cycloheptane
CID 104662441
2-(2,4-dimethoxyphenyl)cycloheptan-1-ol
CID 62800812

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane (CID 103523791) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane is COc1ccc(C2CCCCCC2Cl)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane?
The InChIKey is YZPVUOIYJPQCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO2/c1-18-13-9-8-11(15(19-2)14(13)16)10-6-4-3-5-7-12(10)17/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane?
1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane has a molecular weight of 347.68 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-chlorocycloheptane is sourced from PubChem (CID 103523791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).