2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene

C16H14Br2F2O — CID 82799347

IUPAC2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCCOc1ccc(C(Br)c2c(F)ccc(C)c2F)c(Br)c1
InChIInChI=1S/C16H14Br2F2O/c1-3-21-10-5-6-11(12(17)8-10)15(18)14-13(19)7-4-9(2)16(14)20/h4-8,15H,3H2,1-2H3
InChIKeyIBVDSFOPYPAOKP-UHFFFAOYSA-N
MW420.09 g/mol
LogP5.92
Rot. Bonds4

About 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene

2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene (PubChem CID 82799347) has the molecular formula C16H14Br2F2O and a molecular weight of 420.09 g/mol. Its IUPAC name is 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
PubChem CID82799347
Molecular FormulaC16H14Br2F2O
Molecular Weight420.09 g/mol
Exact Mass417.94
IUPAC Name2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCCOc1ccc(C(Br)c2c(F)ccc(C)c2F)c(Br)c1
InChIInChI=1S/C16H14Br2F2O/c1-3-21-10-5-6-11(12(17)8-10)15(18)14-13(19)7-4-9(2)16(14)20/h4-8,15H,3H2,1-2H3
InChIKeyIBVDSFOPYPAOKP-UHFFFAOYSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.09
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
CID 114560713
2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
CID 82879565
1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82772679
(2-bromo-4-ethoxyphenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 81477237
(2-bromo-4-ethoxyphenyl)-(5-chloro-2-methylphenyl)methanol
CID 82890859
2-bromo-1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-4-methoxybenzene
CID 65433099
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 83048005
1-bromo-5-ethoxy-2-fluoro-3-methylbenzene
CID 164891518
1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene
CID 114560622
1-(2-bromo-4-chlorophenyl)-1-(2-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 107987565
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene (CID 82799347) is 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene is CCOc1ccc(C(Br)c2c(F)ccc(C)c2F)c(Br)c1.
What is the InChIKey of 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is IBVDSFOPYPAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F2O/c1-3-21-10-5-6-11(12(17)8-10)15(18)14-13(19)7-4-9(2)16(14)20/h4-8,15H,3H2,1-2H3.
What are the key properties of 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 420.09 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82799347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).