2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene

C15H13BrClFO2 — CID 61082924

IUPAC2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
SMILESCOc1ccc(C(Cl)c2ccc(F)cc2Br)cc1OC
InChIInChI=1S/C15H13BrClFO2/c1-19-13-6-3-9(7-14(13)20-2)15(17)11-5-4-10(18)8-12(11)16/h3-8,15H,1-2H3
InChIKeyAVGOQZKZMKVSJJ-UHFFFAOYSA-N
MW359.62 g/mol
LogP4.93
Rot. Bonds4

About 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene

2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene (PubChem CID 61082924) has the molecular formula C15H13BrClFO2 and a molecular weight of 359.62 g/mol. Its IUPAC name is 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
PubChem CID61082924
Molecular FormulaC15H13BrClFO2
Molecular Weight359.62 g/mol
Exact Mass357.98
IUPAC Name2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
SMILESCOc1ccc(C(Cl)c2ccc(F)cc2Br)cc1OC
InChIInChI=1S/C15H13BrClFO2/c1-19-13-6-3-9(7-14(13)20-2)15(17)11-5-4-10(18)8-12(11)16/h3-8,15H,1-2H3
InChIKeyAVGOQZKZMKVSJJ-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.62
LogP ≤ 54.93
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

1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63433300
4-bromo-1-chloro-2-[chloro-(3,4-dimethoxyphenyl)methyl]benzene
CID 63429005
(2-bromo-4-fluorophenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 61101513
1-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 82876669
2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
CID 81476083
1-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447592
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 107958879
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-(2-bromo-4-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 43480979
(2-bromo-4,5-dimethoxyphenyl)-(2-bromo-4-fluorophenyl)methanamine
CID 43118265
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 61081551
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
CID 104661943

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene (CID 61082924) is 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene is COc1ccc(C(Cl)c2ccc(F)cc2Br)cc1OC.
What is the InChIKey of 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene?
The InChIKey is AVGOQZKZMKVSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO2/c1-19-13-6-3-9(7-14(13)20-2)15(17)11-5-4-10(18)8-12(11)16/h3-8,15H,1-2H3.
What are the key properties of 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene?
2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene has a molecular weight of 359.62 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 61082924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).