2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene

C15H12BrCl2FO2 — CID 104666298

IUPAC2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene
SMILESCOc1cc(Cl)cc(CCl)c1OCc1cc(Br)ccc1F
InChIInChI=1S/C15H12BrCl2FO2/c1-20-14-6-12(18)5-9(7-17)15(14)21-8-10-4-11(16)2-3-13(10)19/h2-6H,7-8H2,1H3
InChIKeyNQHSEXGTGMRMOT-UHFFFAOYSA-N
MW394.07 g/mol
LogP5.57
Rot. Bonds5

About 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene

2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene (PubChem CID 104666298) has the molecular formula C15H12BrCl2FO2 and a molecular weight of 394.07 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene
PubChem CID104666298
Molecular FormulaC15H12BrCl2FO2
Molecular Weight394.07 g/mol
Exact Mass391.94
IUPAC Name2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene
SMILESCOc1cc(Cl)cc(CCl)c1OCc1cc(Br)ccc1F
InChIInChI=1S/C15H12BrCl2FO2/c1-20-14-6-12(18)5-9(7-17)15(14)21-8-10-4-11(16)2-3-13(10)19/h2-6H,7-8H2,1H3
InChIKeyNQHSEXGTGMRMOT-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.07
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]pyridine
CID 104799223
2-[(5-bromo-2-fluorophenyl)methoxy]-1-(chloromethyl)-3-ethoxybenzene
CID 43366805
1-bromo-5-(bromomethyl)-2-[(5-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 103047056
5-chloro-1-(chloromethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methoxybenzene
CID 107306943
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745416
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
CID 104666195
2-[(5-bromo-2-fluorophenyl)methoxy]-1,3-dimethylbenzene
CID 83057703
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
3-[(5-bromo-2-methoxyphenyl)methoxy]-1,2,4,5-tetrafluorobenzene
CID 103289758
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
1,3-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene (CID 104666298) is 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene is COc1cc(Cl)cc(CCl)c1OCc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene?
The InChIKey is NQHSEXGTGMRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2FO2/c1-20-14-6-12(18)5-9(7-17)15(14)21-8-10-4-11(16)2-3-13(10)19/h2-6H,7-8H2,1H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene?
2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene has a molecular weight of 394.07 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene is sourced from PubChem (CID 104666298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).