2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene

C15H12Br2ClFO — CID 82879565

IUPAC2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C15H12Br2ClFO/c1-2-20-10-4-5-11(12(16)8-10)15(17)9-3-6-14(19)13(18)7-9/h3-8,15H,2H2,1H3
InChIKeyDEGJMBCHDMCKME-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.12
Rot. Bonds4

About 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene

2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene (PubChem CID 82879565) has the molecular formula C15H12Br2ClFO and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
PubChem CID82879565
Molecular FormulaC15H12Br2ClFO
Molecular Weight422.52 g/mol
Exact Mass419.89
IUPAC Name2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C15H12Br2ClFO/c1-2-20-10-4-5-11(12(16)8-10)15(17)9-3-6-14(19)13(18)7-9/h3-8,15H,2H2,1H3
InChIKeyDEGJMBCHDMCKME-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.12
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

1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82772679
2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799347
1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
CID 114560713
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene
CID 114024911
(3-bromo-4-chlorophenyl)-(2-bromo-4-ethoxyphenyl)methanamine
CID 107998834
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-(2-bromo-4-chlorophenyl)-1-(2-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 107987565
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
CID 107959022
1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220460

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene?
The IUPAC name of 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene (CID 82879565) is 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene.
What is the SMILES notation for 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene?
The canonical SMILES for 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene is CCOc1ccc(C(Br)c2ccc(F)c(Cl)c2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene?
The InChIKey is DEGJMBCHDMCKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO/c1-2-20-10-4-5-11(12(16)8-10)15(17)9-3-6-14(19)13(18)7-9/h3-8,15H,2H2,1H3.
What are the key properties of 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene?
2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene has a molecular weight of 422.52 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene is sourced from PubChem (CID 82879565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).