2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene

C15H11Br2F3O — CID 65100839

IUPAC2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCCOc1ccc(Br)cc1C(Br)c1c(F)cc(F)cc1F
InChIInChI=1S/C15H11Br2F3O/c1-2-21-13-4-3-8(16)5-10(13)15(17)14-11(19)6-9(18)7-12(14)20/h3-7,15H,2H2,1H3
InChIKeyMDSAJUFJNOZBLN-UHFFFAOYSA-N
MW424.05 g/mol
LogP5.75
Rot. Bonds4

About 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene

2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene (PubChem CID 65100839) has the molecular formula C15H11Br2F3O and a molecular weight of 424.05 g/mol. Its IUPAC name is 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
PubChem CID65100839
Molecular FormulaC15H11Br2F3O
Molecular Weight424.05 g/mol
Exact Mass421.91
IUPAC Name2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCCOc1ccc(Br)cc1C(Br)c1c(F)cc(F)cc1F
InChIInChI=1S/C15H11Br2F3O/c1-2-21-13-4-3-8(16)5-10(13)15(17)14-11(19)6-9(18)7-12(14)20/h3-7,15H,2H2,1H3
InChIKeyMDSAJUFJNOZBLN-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.05
LogP ≤ 55.75
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
(5-bromo-2-ethoxyphenyl)-(2,4-difluorophenyl)methanol
CID 61083035
1,3-dibromo-5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]benzene
CID 107980915
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434564
2-[bromo-(2-ethoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434940
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
CID 107964720
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene (CID 65100839) is 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene is CCOc1ccc(Br)cc1C(Br)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene?
The InChIKey is MDSAJUFJNOZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2F3O/c1-2-21-13-4-3-8(16)5-10(13)15(17)14-11(19)6-9(18)7-12(14)20/h3-7,15H,2H2,1H3.
What are the key properties of 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene?
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene has a molecular weight of 424.05 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 65100839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).