1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene

C15H22BrClO — CID 55261294

IUPAC1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)CC(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H22BrClO/c1-10(15(2,3)4)8-13(16)12-7-6-11(18-5)9-14(12)17/h6-7,9-10,13H,8H2,1-5H3
InChIKeyFQOKQJOQPSKOLG-UHFFFAOYSA-N
MW333.70 g/mol
LogP5.86
Rot. Bonds4

About 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene

1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene (PubChem CID 55261294) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene
PubChem CID55261294
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)CC(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H22BrClO/c1-10(15(2,3)4)8-13(16)12-7-6-11(18-5)9-14(12)17/h6-7,9-10,13H,8H2,1-5H3
InChIKeyFQOKQJOQPSKOLG-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.70
LogP ≤ 55.86
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

4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
CID 63832446
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443659
1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
CID 63832973
1-(1-bromo-2,2-difluoroethyl)-2-chloro-4-methoxybenzene
CID 103514539
(4-bromo-2-methoxyphenyl)-(2-chloro-4-methoxyphenyl)methanol
CID 115369750
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-chlorobenzene
CID 63542411
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443786
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
2-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 116863695
1-bromo-5-(1-bromo-3,4,4-trimethylpentyl)-4-methoxy-2-methylbenzene
CID 65434345
1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene
CID 114028903
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 65311705

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene?
The IUPAC name of 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene (CID 55261294) is 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene.
What is the SMILES notation for 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene?
The canonical SMILES for 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene is COc1ccc(C(Br)CC(C)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene?
The InChIKey is FQOKQJOQPSKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO/c1-10(15(2,3)4)8-13(16)12-7-6-11(18-5)9-14(12)17/h6-7,9-10,13H,8H2,1-5H3.
What are the key properties of 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene?
1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene has a molecular weight of 333.70 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene is sourced from PubChem (CID 55261294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).