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

C16H13Br4F — CID 79444090

IUPAC4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CC(CBr)(CBr)c1ccccc1Br
InChIInChI=1S/C16H13Br4F/c17-9-16(10-18,13-3-1-2-4-14(13)20)8-11-5-6-12(19)7-15(11)21/h1-7H,8-10H2
InChIKeyAVNLQDIRWHSJRO-UHFFFAOYSA-N
MW543.89 g/mol
LogP6.62
Rot. Bonds5

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

4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene (PubChem CID 79444090) has the molecular formula C16H13Br4F and a molecular weight of 543.89 g/mol. Its IUPAC name is 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
PubChem CID79444090
Molecular FormulaC16H13Br4F
Molecular Weight543.89 g/mol
Exact Mass539.77
IUPAC Name4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CC(CBr)(CBr)c1ccccc1Br
InChIInChI=1S/C16H13Br4F/c17-9-16(10-18,13-3-1-2-4-14(13)20)8-11-5-6-12(19)7-15(11)21/h1-7H,8-10H2
InChIKeyAVNLQDIRWHSJRO-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene
CID 79698481
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene
CID 79445536
1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene
CID 79446871
4-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79443766
4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene
CID 112571141
2-[(4-bromo-2-fluorophenyl)methyl]-2-(4-chlorophenyl)propane-1,3-diol
CID 79444446
1-(4-bromo-2-fluorophenyl)-3-(2-bromophenyl)propan-2-one
CID 63410152
2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
CID 79455447
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 79446654
2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
CID 79446093
3-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-amine
CID 112565168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene (CID 79444090) is 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene is Fc1cc(Br)ccc1CC(CBr)(CBr)c1ccccc1Br.
What is the InChIKey of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene?
The InChIKey is AVNLQDIRWHSJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br4F/c17-9-16(10-18,13-3-1-2-4-14(13)20)8-11-5-6-12(19)7-15(11)21/h1-7H,8-10H2.
What are the key properties of 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene?
4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene has a molecular weight of 543.89 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene is sourced from PubChem (CID 79444090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).