2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene

C17H18BrF — CID 106882583

IUPAC2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene
SMILESCc1cc(C)c(CCC(Br)c2ccccc2)c(F)c1
InChIInChI=1S/C17H18BrF/c1-12-10-13(2)15(17(19)11-12)8-9-16(18)14-6-4-3-5-7-14/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyRMAHSPYZZUGRPE-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.51
Rot. Bonds4

About 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene

2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene (PubChem CID 106882583) has the molecular formula C17H18BrF and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene
PubChem CID106882583
Molecular FormulaC17H18BrF
Molecular Weight321.23 g/mol
Exact Mass320.06
IUPAC Name2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene
SMILESCc1cc(C)c(CCC(Br)c2ccccc2)c(F)c1
InChIInChI=1S/C17H18BrF/c1-12-10-13(2)15(17(19)11-12)8-9-16(18)14-6-4-3-5-7-14/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyRMAHSPYZZUGRPE-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.51
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

N-ethyl-3-(2-fluoro-4,6-dimethylphenyl)-1-phenylpropan-1-amine
CID 106882518
2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene
CID 106882568
3-(2-fluoro-4,6-dimethylphenyl)-N-methyl-2-phenylpropan-1-amine
CID 106882896
2-(3-bromo-3-phenylpropyl)-1,4-difluorobenzene
CID 55192833
2-(3-bromo-3-phenylpropyl)-4-chloro-1-fluorobenzene
CID 103049485
1-cyclopropyl-3-(2-fluoro-4,6-dimethylphenyl)propan-1-amine
CID 106882484
2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene
CID 64508120
1-(2-fluoro-4,6-dimethylphenyl)-2-methoxy-2-phenylethanol
CID 106881196
1-bromo-2-(3-bromo-3-phenylpropyl)-4-fluorobenzene
CID 55192636
1-(2-fluoro-4,6-dimethylphenyl)-N-propylhexan-3-amine
CID 106882504
1-(3-bromo-3-phenylpropyl)-4-chlorobenzene
CID 63472364
3-(3-bromo-3-phenylpropyl)-4-methylpyridine
CID 66273189

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene?
The IUPAC name of 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene (CID 106882583) is 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene.
What is the SMILES notation for 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene?
The canonical SMILES for 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene is Cc1cc(C)c(CCC(Br)c2ccccc2)c(F)c1.
What is the InChIKey of 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene?
The InChIKey is RMAHSPYZZUGRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF/c1-12-10-13(2)15(17(19)11-12)8-9-16(18)14-6-4-3-5-7-14/h3-7,10-11,16H,8-9H2,1-2H3.
What are the key properties of 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene?
2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene has a molecular weight of 321.23 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene is sourced from PubChem (CID 106882583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).