2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene

C17H16Br3F — CID 105376149

IUPAC2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CBr)(CBr)c1cccc(Br)c1
InChIInChI=1S/C17H16Br3F/c1-12-5-6-16(21)7-13(12)9-17(10-18,11-19)14-3-2-4-15(20)8-14/h2-8H,9-11H2,1H3
InChIKeyXVJRWGYISOGRKX-UHFFFAOYSA-N
MW479.03 g/mol
LogP6.17
Rot. Bonds5

About 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene

2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene (PubChem CID 105376149) has the molecular formula C17H16Br3F and a molecular weight of 479.03 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
PubChem CID105376149
Molecular FormulaC17H16Br3F
Molecular Weight479.03 g/mol
Exact Mass475.88
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CBr)(CBr)c1cccc(Br)c1
InChIInChI=1S/C17H16Br3F/c1-12-5-6-16(21)7-13(12)9-17(10-18,11-19)14-3-2-4-15(20)8-14/h2-8H,9-11H2,1H3
InChIKeyXVJRWGYISOGRKX-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 56.17
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-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350011
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene
CID 79444048
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79455964
2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-fluoro-1-methylbenzene
CID 105376136
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350007
4-bromo-2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]thiophene
CID 79455363
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene (CID 105376149) is 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1CC(CBr)(CBr)c1cccc(Br)c1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene?
The InChIKey is XVJRWGYISOGRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br3F/c1-12-5-6-16(21)7-13(12)9-17(10-18,11-19)14-3-2-4-15(20)8-14/h2-8H,9-11H2,1H3.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene?
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene has a molecular weight of 479.03 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).