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

C17H16Br3F — CID 79446093

IUPAC2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
SMILESCc1ccccc1C(CBr)(CBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H16Br3F/c1-12-4-2-3-5-14(12)17(10-18,11-19)9-13-6-7-16(21)15(20)8-13/h2-8H,9-11H2,1H3
InChIKeyMBLGVCSGCRNGRN-UHFFFAOYSA-N
MW479.03 g/mol
LogP6.17
Rot. Bonds5

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

2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene (PubChem CID 79446093) has the molecular formula C17H16Br3F and a molecular weight of 479.03 g/mol. Its IUPAC name is 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
PubChem CID79446093
Molecular FormulaC17H16Br3F
Molecular Weight479.03 g/mol
Exact Mass475.88
IUPAC Name2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
SMILESCc1ccccc1C(CBr)(CBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H16Br3F/c1-12-4-2-3-5-14(12)17(10-18,11-19)9-13-6-7-16(21)15(20)8-13/h2-8H,9-11H2,1H3
InChIKeyMBLGVCSGCRNGRN-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-(3-bromo-4-fluorophenyl)-2-(2-bromophenyl)propan-2-amine
CID 63408536
2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444855
4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
CID 79453796
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102642170
2-(aminomethyl)-3-(3-bromo-4-fluorophenyl)-2-phenylpropan-1-ol
CID 106508120
1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene
CID 79698481
2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol
CID 79007506
2-bromo-1-fluoro-4-[(2-methylphenyl)methylsulfanylmethyl]benzene
CID 55192429
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
CID 79445490
4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
CID 79444090
2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
CID 79445475

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene?
The IUPAC name of 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene (CID 79446093) is 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene is Cc1ccccc1C(CBr)(CBr)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene?
The InChIKey is MBLGVCSGCRNGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br3F/c1-12-4-2-3-5-14(12)17(10-18,11-19)9-13-6-7-16(21)15(20)8-13/h2-8H,9-11H2,1H3.
What are the key properties of 2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene?
2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene 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-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene is sourced from PubChem (CID 79446093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).