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

C18H19Br2F — CID 114350011

IUPAC1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
SMILESCc1cccc(C(CBr)(CBr)Cc2ccc(F)cc2C)c1
InChIInChI=1S/C18H19Br2F/c1-13-4-3-5-16(8-13)18(11-19,12-20)10-15-6-7-17(21)9-14(15)2/h3-9H,10-12H2,1-2H3
InChIKeyVWWFGZPGNMGIFJ-UHFFFAOYSA-N
MW414.16 g/mol
LogP5.71
Rot. Bonds5

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

1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene (PubChem CID 114350011) has the molecular formula C18H19Br2F and a molecular weight of 414.16 g/mol. Its IUPAC name is 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
PubChem CID114350011
Molecular FormulaC18H19Br2F
Molecular Weight414.16 g/mol
Exact Mass411.98
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
SMILESCc1cccc(C(CBr)(CBr)Cc2ccc(F)cc2C)c1
InChIInChI=1S/C18H19Br2F/c1-13-4-3-5-16(8-13)18(11-19,12-20)10-15-6-7-17(21)9-14(15)2/h3-9H,10-12H2,1-2H3
InChIKeyVWWFGZPGNMGIFJ-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-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350007
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293
2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79455964
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
CID 79455740
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
[2-(4-fluoro-2-methylphenyl)-1-(3-methylphenyl)ethyl]hydrazine
CID 105200828
4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole
CID 79455418

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene (CID 114350011) is 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene is Cc1cccc(C(CBr)(CBr)Cc2ccc(F)cc2C)c1.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
The InChIKey is VWWFGZPGNMGIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2F/c1-13-4-3-5-16(8-13)18(11-19,12-20)10-15-6-7-17(21)9-14(15)2/h3-9H,10-12H2,1-2H3.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene?
1-[3-bromo-2-(bromomethyl)-2-(3-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-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 114350011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).