1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene

C17H17BrClFO — CID 115984617

IUPAC1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
SMILESCOc1cccc(CC(CBr)Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C17H17BrClFO/c1-21-15-6-2-4-12(10-15)8-13(11-18)9-14-5-3-7-16(20)17(14)19/h2-7,10,13H,8-9,11H2,1H3
InChIKeyHIYJBZOMEOPANB-UHFFFAOYSA-N
MW371.68 g/mol
LogP5.28
Rot. Bonds6

About 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene

1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene (PubChem CID 115984617) has the molecular formula C17H17BrClFO and a molecular weight of 371.68 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
PubChem CID115984617
Molecular FormulaC17H17BrClFO
Molecular Weight371.68 g/mol
Exact Mass370.01
IUPAC Name1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
SMILESCOc1cccc(CC(CBr)Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C17H17BrClFO/c1-21-15-6-2-4-12(10-15)8-13(11-18)9-14-5-3-7-16(20)17(14)19/h2-7,10,13H,8-9,11H2,1H3
InChIKeyHIYJBZOMEOPANB-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 55.28
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-(2-chloro-3-fluorophenyl)-3-(3-methoxyphenyl)propan-2-ol
CID 115983556
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340
1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984618
4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
CID 114861945
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525
2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376013
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043139
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
2-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)propan-1-ol
CID 66059508
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene (CID 115984617) is 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene is COc1cccc(CC(CBr)Cc2cccc(F)c2Cl)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene?
The InChIKey is HIYJBZOMEOPANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFO/c1-21-15-6-2-4-12(10-15)8-13(11-18)9-14-5-3-7-16(20)17(14)19/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene?
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene has a molecular weight of 371.68 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 115984617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).