1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene

C15H11Br2ClF2O — CID 82772679

IUPAC1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCCOc1ccc(C(Br)c2cc(F)c(Cl)cc2F)c(Br)c1
InChIInChI=1S/C15H11Br2ClF2O/c1-2-21-8-3-4-9(11(16)5-8)15(17)10-6-14(20)12(18)7-13(10)19/h3-7,15H,2H2,1H3
InChIKeyYUJLTPBIZPCCSW-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.26
Rot. Bonds4

About 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene

1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene (PubChem CID 82772679) has the molecular formula C15H11Br2ClF2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
PubChem CID82772679
Molecular FormulaC15H11Br2ClF2O
Molecular Weight440.51 g/mol
Exact Mass437.88
IUPAC Name1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCCOc1ccc(C(Br)c2cc(F)c(Cl)cc2F)c(Br)c1
InChIInChI=1S/C15H11Br2ClF2O/c1-2-21-8-3-4-9(11(16)5-8)15(17)10-6-14(20)12(18)7-13(10)19/h3-7,15H,2H2,1H3
InChIKeyYUJLTPBIZPCCSW-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
CID 82879565
1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82771219
1-bromo-2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-3-fluorobenzene
CID 114560713
2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799347
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 104546466
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
1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
CID 107959022
1-[bromo-(2-ethoxyphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443200
(3-bromo-4-chlorophenyl)-(2-bromo-4-ethoxyphenyl)methanamine
CID 107998834
2-(2-bromo-5-methoxyphenyl)-1-(4-chloro-2,5-difluorophenyl)ethanamine
CID 115862152

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The IUPAC name of 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene (CID 82772679) is 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene is CCOc1ccc(C(Br)c2cc(F)c(Cl)cc2F)c(Br)c1.
What is the InChIKey of 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The InChIKey is YUJLTPBIZPCCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2ClF2O/c1-2-21-8-3-4-9(11(16)5-8)15(17)10-6-14(20)12(18)7-13(10)19/h3-7,15H,2H2,1H3.
What are the key properties of 1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene has a molecular weight of 440.51 g/mol, XLogP of 6.26, 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-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene is sourced from PubChem (CID 82772679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).