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

C17H17BrClF — CID 115984618

IUPAC1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
SMILESCc1ccccc1CC(CBr)Cc1cccc(F)c1Cl
InChIInChI=1S/C17H17BrClF/c1-12-5-2-3-6-14(12)9-13(11-18)10-15-7-4-8-16(20)17(15)19/h2-8,13H,9-11H2,1H3
InChIKeyITZJFLYICOGZMA-UHFFFAOYSA-N
MW355.68 g/mol
LogP5.58
Rot. Bonds5

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

1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene (PubChem CID 115984618) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
PubChem CID115984618
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
SMILESCc1ccccc1CC(CBr)Cc1cccc(F)c1Cl
InChIInChI=1S/C17H17BrClF/c1-12-5-2-3-6-14(12)9-13(11-18)10-15-7-4-8-16(20)17(15)19/h2-8,13H,9-11H2,1H3
InChIKeyITZJFLYICOGZMA-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 55.58
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

4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
2-[(2-chloro-3-fluorophenyl)methyl]-3-(2-fluorophenyl)propan-1-amine
CID 115984177
5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043750
2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 102858638
2-(2-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanamine
CID 105032385
2-[(2-bromophenyl)methyl]-3-(2-chloro-3-fluorophenyl)propan-1-amine
CID 115984179
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
2-[(2,3-dichlorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 107309626
2-[(2,6-difluorophenyl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 114934852

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene (CID 115984618) is 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene is Cc1ccccc1CC(CBr)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene?
The InChIKey is ITZJFLYICOGZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-12-5-2-3-6-14(12)9-13(11-18)10-15-7-4-8-16(20)17(15)19/h2-8,13H,9-11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene?
1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene has a molecular weight of 355.68 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 115984618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).