4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene

C17H17BrF2 — CID 82935081

IUPAC4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
SMILESCc1ccccc1CC(CBr)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H17BrF2/c1-12-4-2-3-5-15(12)9-14(11-18)8-13-6-7-16(19)17(20)10-13/h2-7,10,14H,8-9,11H2,1H3
InChIKeyJFBMMVQOOCXUCX-UHFFFAOYSA-N
MW339.22 g/mol
LogP5.07
Rot. Bonds5

About 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene

4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene (PubChem CID 82935081) has the molecular formula C17H17BrF2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
PubChem CID82935081
Molecular FormulaC17H17BrF2
Molecular Weight339.22 g/mol
Exact Mass338.05
IUPAC Name4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
SMILESCc1ccccc1CC(CBr)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H17BrF2/c1-12-4-2-3-5-15(12)9-14(11-18)8-13-6-7-16(19)17(20)10-13/h2-7,10,14H,8-9,11H2,1H3
InChIKeyJFBMMVQOOCXUCX-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984618
4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
CID 103042082
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
2-[(3-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 62530380
3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
CID 113456098
2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 66059093
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene?
The IUPAC name of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene (CID 82935081) is 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene is Cc1ccccc1CC(CBr)Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene?
The InChIKey is JFBMMVQOOCXUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2/c1-12-4-2-3-5-15(12)9-14(11-18)8-13-6-7-16(19)17(20)10-13/h2-7,10,14H,8-9,11H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene?
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene has a molecular weight of 339.22 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene is sourced from PubChem (CID 82935081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).