3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene

C14H18BrClO2 — CID 107002853

IUPAC3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Cl)C2CC2(C)C)c(OC)c1Br
InChIInChI=1S/C14H18BrClO2/c1-14(2)7-9(14)12(16)8-5-6-10(17-3)11(15)13(8)18-4/h5-6,9,12H,7H2,1-4H3
InChIKeyWHISKXVYWQIVJT-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.79
Rot. Bonds4

About 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene

3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene (PubChem CID 107002853) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene.

Molecular Properties

Compound Name3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene
PubChem CID107002853
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Cl)C2CC2(C)C)c(OC)c1Br
InChIInChI=1S/C14H18BrClO2/c1-14(2)7-9(14)12(16)8-5-6-10(17-3)11(15)13(8)18-4/h5-6,9,12H,7H2,1-4H3
InChIKeyWHISKXVYWQIVJT-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.79
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

(3-bromo-2,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanol
CID 107181873
3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876269
(2,2-dimethylcyclopropyl)-(4-methoxynaphthalen-1-yl)methanamine
CID 107000919
(2,2-dimethylcyclopropyl)-(4-methoxynaphthalen-1-yl)methanol
CID 107002440
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene
CID 61084262
1-[chloro-(2-methylcyclopropyl)methyl]-2,3,4-trimethoxybenzene
CID 61084067
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
[(3-bromo-2,4-dimethoxyphenyl)-cyclohexylmethyl]hydrazine
CID 103524580
1-(3-bromo-2,4-dimethoxyphenyl)-2-methylsulfanylethanamine
CID 103523339
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanol
CID 107978790

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene?
The IUPAC name of 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene (CID 107002853) is 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene.
What is the SMILES notation for 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene?
The canonical SMILES for 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene is COc1ccc(C(Cl)C2CC2(C)C)c(OC)c1Br.
What is the InChIKey of 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene?
The InChIKey is WHISKXVYWQIVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-14(2)7-9(14)12(16)8-5-6-10(17-3)11(15)13(8)18-4/h5-6,9,12H,7H2,1-4H3.
What are the key properties of 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene?
3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene has a molecular weight of 333.65 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene is sourced from PubChem (CID 107002853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).