1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene

C17H18BrF — CID 66041066

IUPAC1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
SMILESCc1ccc(CC(CBr)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H18BrF/c1-13-5-7-14(8-6-13)9-16(12-18)10-15-3-2-4-17(19)11-15/h2-8,11,16H,9-10,12H2,1H3
InChIKeyWBYJSSFJHONTOO-UHFFFAOYSA-N
MW321.23 g/mol
LogP4.93
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene

1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene (PubChem CID 66041066) has the molecular formula C17H18BrF and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
PubChem CID66041066
Molecular FormulaC17H18BrF
Molecular Weight321.23 g/mol
Exact Mass320.06
IUPAC Name1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
SMILESCc1ccc(CC(CBr)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H18BrF/c1-13-5-7-14(8-6-13)9-16(12-18)10-15-3-2-4-17(19)11-15/h2-8,11,16H,9-10,12H2,1H3
InChIKeyWBYJSSFJHONTOO-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 54.93
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-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
2-[(3-fluorophenyl)methyl]-N-methyl-3-(4-methylphenyl)propan-1-amine
CID 62515206
2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66042915
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
5-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1H-indene
CID 66041314
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
CID 66040669
2-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 62529987
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
2-[(3,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)propan-1-amine
CID 62529396

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene (CID 66041066) is 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene is Cc1ccc(CC(CBr)Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
The InChIKey is WBYJSSFJHONTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF/c1-13-5-7-14(8-6-13)9-16(12-18)10-15-3-2-4-17(19)11-15/h2-8,11,16H,9-10,12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene has a molecular weight of 321.23 g/mol, XLogP of 4.93, 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-(3-fluorophenyl)propyl]-4-methylbenzene is sourced from PubChem (CID 66041066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).