2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene

C16H14Br2ClF — CID 102621610

IUPAC2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
SMILESFc1ccc(Cl)c(CC(CBr)(CBr)c2ccccc2)c1
InChIInChI=1S/C16H14Br2ClF/c17-10-16(11-18,13-4-2-1-3-5-13)9-12-8-14(20)6-7-15(12)19/h1-8H,9-11H2
InChIKeyAKVKKAIORDOBRV-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.75
Rot. Bonds5

About 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene

2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene (PubChem CID 102621610) has the molecular formula C16H14Br2ClF and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
PubChem CID102621610
Molecular FormulaC16H14Br2ClF
Molecular Weight420.55 g/mol
Exact Mass417.91
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
SMILESFc1ccc(Cl)c(CC(CBr)(CBr)c2ccccc2)c1
InChIInChI=1S/C16H14Br2ClF/c17-10-16(11-18,13-4-2-1-3-5-13)9-12-8-14(20)6-7-15(12)19/h1-8H,9-11H2
InChIKeyAKVKKAIORDOBRV-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.75
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

2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
2-[(2-chloro-5-fluorophenyl)methyl]-2-phenylbutan-1-ol
CID 102621164
2-(aminomethyl)-3-(2-chloro-5-fluorophenyl)-2-phenylpropan-1-ol
CID 106508157
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 79446654
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
CID 105411144
2-[(2-chloro-5-fluorophenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
CID 102621542
2-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1,4-dichlorobenzene
CID 79443813
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
CID 79455962
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine
CID 63508129

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene (CID 102621610) is 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene is Fc1ccc(Cl)c(CC(CBr)(CBr)c2ccccc2)c1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene?
The InChIKey is AKVKKAIORDOBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClF/c17-10-16(11-18,13-4-2-1-3-5-13)9-12-8-14(20)6-7-15(12)19/h1-8H,9-11H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene?
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene has a molecular weight of 420.55 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102621610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).