2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene

C12H16BrClO — CID 83933115

IUPAC2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(C)C(C)CBr
InChIInChI=1S/C12H16BrClO/c1-8(7-13)9(2)11-6-10(14)4-5-12(11)15-3/h4-6,8-9H,7H2,1-3H3
InChIKeyWIRJDZHTFIAGAH-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.48
Rot. Bonds4

About 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene

2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene (PubChem CID 83933115) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene.

Molecular Properties

Compound Name2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene
PubChem CID83933115
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(C)C(C)CBr
InChIInChI=1S/C12H16BrClO/c1-8(7-13)9(2)11-6-10(14)4-5-12(11)15-3/h4-6,8-9H,7H2,1-3H3
InChIKeyWIRJDZHTFIAGAH-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.48
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-(1-bromopropan-2-yl)-4-chloro-1-methoxybenzene
CID 82091358
2-(4-bromobutan-2-yl)-4-chloro-1-methoxybenzene
CID 82093766
2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene
CID 83921031
1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene
CID 83934039
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
2-bromo-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 116863294
4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
CID 104546269
2-(5-chloro-2-methoxyphenyl)propane-1,3-diol
CID 82113852
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
1-(5-chloro-2-methoxyphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904651

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene?
The IUPAC name of 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene (CID 83933115) is 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene.
What is the SMILES notation for 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene?
The canonical SMILES for 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene is COc1ccc(Cl)cc1C(C)C(C)CBr.
What is the InChIKey of 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene?
The InChIKey is WIRJDZHTFIAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-8(7-13)9(2)11-6-10(14)4-5-12(11)15-3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene?
2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene has a molecular weight of 291.62 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene is sourced from PubChem (CID 83933115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).