1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene

C15H12BrClF2O2 — CID 107477523

IUPAC1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCOc1cccc(OC)c1C(Br)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H12BrClF2O2/c1-20-12-4-3-5-13(21-2)14(12)15(16)8-6-10(18)11(19)7-9(8)17/h3-7,15H,1-2H3
InChIKeyNKOFMOFHQBVLGS-UHFFFAOYSA-N
MW377.61 g/mol
LogP5.12
Rot. Bonds4

About 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477523) has the molecular formula C15H12BrClF2O2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477523
Molecular FormulaC15H12BrClF2O2
Molecular Weight377.61 g/mol
Exact Mass375.97
IUPAC Name1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCOc1cccc(OC)c1C(Br)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H12BrClF2O2/c1-20-12-4-3-5-13(21-2)14(12)15(16)8-6-10(18)11(19)7-9(8)17/h3-7,15H,1-2H3
InChIKeyNKOFMOFHQBVLGS-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,5-dichlorophenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432324
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,4-difluorobenzene
CID 65434254
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
CID 107477463
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477661
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484950
2-bromo-1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-4-methoxybenzene
CID 65433099
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
(2,6-dimethoxyphenyl)-(2,4,5-trifluorophenyl)methanamine
CID 103301943

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477523) is 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene is COc1cccc(OC)c1C(Br)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is NKOFMOFHQBVLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O2/c1-20-12-4-3-5-13(21-2)14(12)15(16)8-6-10(18)11(19)7-9(8)17/h3-7,15H,1-2H3.
What are the key properties of 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 377.61 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).