5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene

C15H12BrCl2FO — CID 115962301

IUPAC5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
SMILESCc1cc(Br)cc(CCl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrCl2FO/c1-9-4-12(16)5-11(7-17)15(9)20-8-10-2-3-13(19)6-14(10)18/h2-6H,7-8H2,1H3
InChIKeyGKQDVCKHBXFOOL-UHFFFAOYSA-N
MW378.07 g/mol
LogP5.87
Rot. Bonds4

About 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene

5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene (PubChem CID 115962301) has the molecular formula C15H12BrCl2FO and a molecular weight of 378.07 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
PubChem CID115962301
Molecular FormulaC15H12BrCl2FO
Molecular Weight378.07 g/mol
Exact Mass375.94
IUPAC Name5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
SMILESCc1cc(Br)cc(CCl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrCl2FO/c1-9-4-12(16)5-11(7-17)15(9)20-8-10-2-3-13(19)6-14(10)18/h2-6H,7-8H2,1H3
InChIKeyGKQDVCKHBXFOOL-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.07
LogP ≤ 55.87
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-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115961108
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylaniline
CID 102615064
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 115962315
3,5-dichloro-4-[(2-chloro-4-fluorophenyl)methoxy]-2,6-dimethylpyridine
CID 134064787
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile
CID 115962334
[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621009
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115952569
1-[(2-chloro-4-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 60627601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene?
The IUPAC name of 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene (CID 115962301) is 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene.
What is the SMILES notation for 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene?
The canonical SMILES for 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene is Cc1cc(Br)cc(CCl)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene?
The InChIKey is GKQDVCKHBXFOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2FO/c1-9-4-12(16)5-11(7-17)15(9)20-8-10-2-3-13(19)6-14(10)18/h2-6H,7-8H2,1H3.
What are the key properties of 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene?
5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene has a molecular weight of 378.07 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene is sourced from PubChem (CID 115962301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).