2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene

C15H18BrClO — CID 112745100

IUPAC2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene
SMILESCOc1ccc(C(Cl)C(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C15H18BrClO/c1-18-11-6-7-12(13(16)8-11)15(17)14(9-2-3-9)10-4-5-10/h6-10,14-15H,2-5H2,1H3
InChIKeyXATRTRHECFMFLU-UHFFFAOYSA-N
MW329.67 g/mol
LogP5.17
Rot. Bonds5

About 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene

2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene (PubChem CID 112745100) has the molecular formula C15H18BrClO and a molecular weight of 329.67 g/mol. Its IUPAC name is 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene
PubChem CID112745100
Molecular FormulaC15H18BrClO
Molecular Weight329.67 g/mol
Exact Mass328.02
IUPAC Name2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene
SMILESCOc1ccc(C(Cl)C(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C15H18BrClO/c1-18-11-6-7-12(13(16)8-11)15(17)14(9-2-3-9)10-4-5-10/h6-10,14-15H,2-5H2,1H3
InChIKeyXATRTRHECFMFLU-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-methoxyphenyl)-cyclopropylmethanamine
CID 3340478
3-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene
CID 63443524
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
CID 65021185
2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
1-(2-bromo-4-methoxyphenyl)-2-cyclobutylethanol
CID 103165431
(R)-(2-bromo-5-methoxyphenyl)-cyclopropylmethanamine
CID 130690671
(2-bromo-4-methoxyphenyl)-(oxolan-3-yl)methanol
CID 61277701
1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276590
1-(2-bromo-4-methoxyphenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457634
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 62905667

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene?
The IUPAC name of 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene (CID 112745100) is 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene is COc1ccc(C(Cl)C(C2CC2)C2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene?
The InChIKey is XATRTRHECFMFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO/c1-18-11-6-7-12(13(16)8-11)15(17)14(9-2-3-9)10-4-5-10/h6-10,14-15H,2-5H2,1H3.
What are the key properties of 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene?
2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene has a molecular weight of 329.67 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene is sourced from PubChem (CID 112745100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).