1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene

C16H13Br4F — CID 79698481

IUPAC1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(CC(CBr)(CBr)c2ccccc2Br)c1
InChIInChI=1S/C16H13Br4F/c17-9-16(10-18,14-3-1-2-4-15(14)20)8-11-5-12(19)7-13(21)6-11/h1-7H,8-10H2
InChIKeyIWKWGUSUYYMFHO-UHFFFAOYSA-N
MW543.89 g/mol
LogP6.62
Rot. Bonds5

About 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene

1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene (PubChem CID 79698481) has the molecular formula C16H13Br4F and a molecular weight of 543.89 g/mol. Its IUPAC name is 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene
PubChem CID79698481
Molecular FormulaC16H13Br4F
Molecular Weight543.89 g/mol
Exact Mass539.77
IUPAC Name1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(CC(CBr)(CBr)c2ccccc2Br)c1
InChIInChI=1S/C16H13Br4F/c17-9-16(10-18,14-3-1-2-4-15(14)20)8-11-5-12(19)7-13(21)6-11/h1-7H,8-10H2
InChIKeyIWKWGUSUYYMFHO-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'}

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Related Compounds

4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
CID 79444090
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
CID 105411144
2-(2-bromophenyl)-1-(3,5-difluorophenyl)propan-2-ol
CID 105402450
2-(2-bromophenyl)-2-[(4-fluorophenyl)methyl]propane-1,3-diol
CID 79448193
2-(aminomethyl)-3-(3-bromo-5-fluorophenyl)-2-phenylpropan-1-ol
CID 106508102
2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
CID 79446093
2-(3-bromo-5-fluorophenyl)-1-(2-tert-butylphenyl)ethanol
CID 115822740
4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole
CID 79456415
1-bromo-4-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]benzene
CID 79456088
1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,3-dichlorobenzene
CID 107310923
1-(3-bromo-5-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 79702565
2-(2-bromophenyl)-1-(3-fluorophenyl)propan-2-amine
CID 60799082

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene (CID 79698481) is 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene is Fc1cc(Br)cc(CC(CBr)(CBr)c2ccccc2Br)c1.
What is the InChIKey of 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene?
The InChIKey is IWKWGUSUYYMFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br4F/c17-9-16(10-18,14-3-1-2-4-15(14)20)8-11-5-12(19)7-13(21)6-11/h1-7H,8-10H2.
What are the key properties of 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene?
1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-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 1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene is sourced from PubChem (CID 79698481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).