1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene

C15H12Br3FO — CID 114560713

IUPAC1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
SMILESCCOc1ccc(C(Br)c2c(F)cccc2Br)c(Br)c1
InChIInChI=1S/C15H12Br3FO/c1-2-20-9-6-7-10(12(17)8-9)15(18)14-11(16)4-3-5-13(14)19/h3-8,15H,2H2,1H3
InChIKeyKWDZIOSIANGCOW-UHFFFAOYSA-N
MW466.97 g/mol
LogP6.23
Rot. Bonds4

About 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene

1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene (PubChem CID 114560713) has the molecular formula C15H12Br3FO and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
PubChem CID114560713
Molecular FormulaC15H12Br3FO
Molecular Weight466.97 g/mol
Exact Mass463.84
IUPAC Name1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
SMILESCCOc1ccc(C(Br)c2c(F)cccc2Br)c(Br)c1
InChIInChI=1S/C15H12Br3FO/c1-2-20-9-6-7-10(12(17)8-9)15(18)14-11(16)4-3-5-13(14)19/h3-8,15H,2H2,1H3
InChIKeyKWDZIOSIANGCOW-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.23
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-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799347
1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene
CID 114560622
2-bromo-1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-4-methoxybenzene
CID 65433099
1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82772679
2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
CID 82879565
(2-bromo-6-fluorophenyl)-(5-ethoxy-3-pyridinyl)methanol
CID 114885772
(2-bromo-4-ethoxyphenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 81477237
N-[(2-bromo-6-fluorophenyl)-(5-ethoxy-3-pyridinyl)methyl]ethanamine
CID 114887267
N-[(2-bromo-6-fluorophenyl)-(2-chloro-4-methoxyphenyl)methyl]ethanamine
CID 114558976
1-(2-bromo-6-fluorophenyl)-2-ethoxyethanol
CID 114885640
1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
CID 114560660
1-(2-bromo-6-fluorophenyl)propan-1-ol
CID 58089861

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene?
The IUPAC name of 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene (CID 114560713) is 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene is CCOc1ccc(C(Br)c2c(F)cccc2Br)c(Br)c1.
What is the InChIKey of 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene?
The InChIKey is KWDZIOSIANGCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3FO/c1-2-20-9-6-7-10(12(17)8-9)15(18)14-11(16)4-3-5-13(14)19/h3-8,15H,2H2,1H3.
What are the key properties of 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene?
1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene has a molecular weight of 466.97 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene is sourced from PubChem (CID 114560713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).