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

C18H19Br2F — CID 114350007

IUPAC1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene
SMILESCc1ccc(C(CBr)(CBr)Cc2ccc(F)cc2C)cc1
InChIInChI=1S/C18H19Br2F/c1-13-3-6-16(7-4-13)18(11-19,12-20)10-15-5-8-17(21)9-14(15)2/h3-9H,10-12H2,1-2H3
InChIKeyVTDISUNCRWAXJH-UHFFFAOYSA-N
MW414.16 g/mol
LogP5.71
Rot. Bonds5

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

1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene (PubChem CID 114350007) has the molecular formula C18H19Br2F and a molecular weight of 414.16 g/mol. Its IUPAC name is 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene
PubChem CID114350007
Molecular FormulaC18H19Br2F
Molecular Weight414.16 g/mol
Exact Mass411.98
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene
SMILESCc1ccc(C(CBr)(CBr)Cc2ccc(F)cc2C)cc1
InChIInChI=1S/C18H19Br2F/c1-13-3-6-16(7-4-13)18(11-19,12-20)10-15-5-8-17(21)9-14(15)2/h3-9H,10-12H2,1-2H3
InChIKeyVTDISUNCRWAXJH-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.16
LogP ≤ 55.71
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-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350011
2-(4-chlorophenyl)-2-[(4-fluoro-2-methylphenyl)methyl]propane-1,3-diol
CID 114349965
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-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
1-(4-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 22063499
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
1-(2-bromoethyl)-4-fluoro-2-methylbenzene
CID 62802439
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
3-[(4-fluoro-2-methylphenyl)methyl]pentan-3-amine
CID 114347085

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene (CID 114350007) is 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene is Cc1ccc(C(CBr)(CBr)Cc2ccc(F)cc2C)cc1.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
The InChIKey is VTDISUNCRWAXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2F/c1-13-3-6-16(7-4-13)18(11-19,12-20)10-15-5-8-17(21)9-14(15)2/h3-9H,10-12H2,1-2H3.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene has a molecular weight of 414.16 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 114350007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).