2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene

C16H15Br2ClO — CID 107983600

IUPAC2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene
SMILESCCOc1ccc(C(Cl)c2cccc(C)c2Br)c(Br)c1
InChIInChI=1S/C16H15Br2ClO/c1-3-20-11-7-8-12(14(17)9-11)16(19)13-6-4-5-10(2)15(13)18/h4-9,16H,3H2,1-2H3
InChIKeyPSVNMNZXAKTITO-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.25
Rot. Bonds4

About 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene

2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene (PubChem CID 107983600) has the molecular formula C16H15Br2ClO and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene
PubChem CID107983600
Molecular FormulaC16H15Br2ClO
Molecular Weight418.56 g/mol
Exact Mass415.92
IUPAC Name2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene
SMILESCCOc1ccc(C(Cl)c2cccc(C)c2Br)c(Br)c1
InChIInChI=1S/C16H15Br2ClO/c1-3-20-11-7-8-12(14(17)9-11)16(19)13-6-4-5-10(2)15(13)18/h4-9,16H,3H2,1-2H3
InChIKeyPSVNMNZXAKTITO-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.25
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-ethoxyphenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 81477237
1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene
CID 107983624
2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983422
[(2-bromo-3-methylphenyl)-(3-ethoxyphenyl)methyl]hydrazine
CID 107986143
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
CID 107959022
N-[(2-bromo-3-methylphenyl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107985285
3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
CID 107983453
(2-bromo-4-ethoxyphenyl)-(5-chloro-2-methylphenyl)methanol
CID 82890859
(2-bromo-3-methylphenyl)-(5-ethoxy-3-pyridinyl)methanamine
CID 107985314
1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
CID 114560713
1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene
CID 107983627

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene?
The IUPAC name of 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene (CID 107983600) is 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene?
The canonical SMILES for 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene is CCOc1ccc(C(Cl)c2cccc(C)c2Br)c(Br)c1.
What is the InChIKey of 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene?
The InChIKey is PSVNMNZXAKTITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2ClO/c1-3-20-11-7-8-12(14(17)9-11)16(19)13-6-4-5-10(2)15(13)18/h4-9,16H,3H2,1-2H3.
What are the key properties of 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene?
2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene has a molecular weight of 418.56 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene is sourced from PubChem (CID 107983600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).