1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene

C14H9Br2Cl2FO — CID 105399649

IUPAC1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H9Br2Cl2FO/c1-20-13-4-7(15)2-3-8(13)14(18)9-5-11(17)10(16)6-12(9)19/h2-6,14H,1H3
InChIKeyGUFBJLYNFMXVCR-UHFFFAOYSA-N
MW442.94 g/mol
LogP6.34
Rot. Bonds3

About 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene

1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene (PubChem CID 105399649) has the molecular formula C14H9Br2Cl2FO and a molecular weight of 442.94 g/mol. Its IUPAC name is 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
PubChem CID105399649
Molecular FormulaC14H9Br2Cl2FO
Molecular Weight442.94 g/mol
Exact Mass439.84
IUPAC Name1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H9Br2Cl2FO/c1-20-13-4-7(15)2-3-8(13)14(18)9-5-11(17)10(16)6-12(9)19/h2-6,14H,1H3
InChIKeyGUFBJLYNFMXVCR-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 56.34
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-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
CID 113296141
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399598
3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene
CID 102836336
1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399590
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63427282
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2,4-dichlorobenzene
CID 63427314
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177
(4-bromo-5-chloro-2-fluorophenyl)-(5-chloro-2-methoxyphenyl)methanamine
CID 105398505

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene (CID 105399649) is 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene is COc1cc(Br)ccc1C(Cl)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The InChIKey is GUFBJLYNFMXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2Cl2FO/c1-20-13-4-7(15)2-3-8(13)14(18)9-5-11(17)10(16)6-12(9)19/h2-6,14H,1H3.
What are the key properties of 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene has a molecular weight of 442.94 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105399649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).