1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene

C15H12Br3FO — CID 104661793

IUPAC1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
SMILESCCOc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1Br
InChIInChI=1S/C15H12Br3FO/c1-2-20-14-4-3-9(7-13(14)17)15(18)10-5-11(16)8-12(19)6-10/h3-8,15H,2H2,1H3
InChIKeyQUFAVZDXVBAPKN-UHFFFAOYSA-N
MW466.97 g/mol
LogP6.23
Rot. Bonds4

About 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene

1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene (PubChem CID 104661793) has the molecular formula C15H12Br3FO and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
PubChem CID104661793
Molecular FormulaC15H12Br3FO
Molecular Weight466.97 g/mol
Exact Mass463.84
IUPAC Name1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
SMILESCCOc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1Br
InChIInChI=1S/C15H12Br3FO/c1-2-20-14-4-3-9(7-13(14)17)15(18)10-5-11(16)8-12(19)6-10/h3-8,15H,2H2,1H3
InChIKeyQUFAVZDXVBAPKN-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

1-bromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-5-fluorobenzene
CID 63442914
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
CID 63439209
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
CID 115482935
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
(3-bromo-4-ethoxyphenyl)-(2-bromo-5-fluorophenyl)methanamine
CID 104657309
2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661798
2-bromo-4-[1-bromo-2-(3-fluorophenyl)ethyl]-1-ethoxybenzene
CID 104661676
5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104661813
2-bromo-4-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661713

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene (CID 104661793) is 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene is CCOc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1Br.
What is the InChIKey of 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene?
The InChIKey is QUFAVZDXVBAPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3FO/c1-2-20-14-4-3-9(7-13(14)17)15(18)10-5-11(16)8-12(19)6-10/h3-8,15H,2H2,1H3.
What are the key properties of 1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene?
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-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-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 104661793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).