1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene

C16H14Br2F2 — CID 79455962

IUPAC1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
SMILESFc1cccc(CC(CBr)(CBr)c2ccccc2)c1F
InChIInChI=1S/C16H14Br2F2/c17-10-16(11-18,13-6-2-1-3-7-13)9-12-5-4-8-14(19)15(12)20/h1-8H,9-11H2
InChIKeyDWMVDMHMYGRDMC-UHFFFAOYSA-N
MW404.09 g/mol
LogP5.24
Rot. Bonds5

About 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene

1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene (PubChem CID 79455962) has the molecular formula C16H14Br2F2 and a molecular weight of 404.09 g/mol. Its IUPAC name is 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
PubChem CID79455962
Molecular FormulaC16H14Br2F2
Molecular Weight404.09 g/mol
Exact Mass401.94
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
SMILESFc1cccc(CC(CBr)(CBr)c2ccccc2)c1F
InChIInChI=1S/C16H14Br2F2/c17-10-16(11-18,13-6-2-1-3-7-13)9-12-5-4-8-14(19)15(12)20/h1-8H,9-11H2
InChIKeyDWMVDMHMYGRDMC-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.09
LogP ≤ 55.24
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-(2-fluorophenyl)propyl]-2,3-difluorobenzene
CID 79446871
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
CID 105411144
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79455964
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene
CID 107310802
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293
1-(2,2-dimethylbutyl)-2,3-difluorobenzene
CID 135277265
1-(3-bromopropyl)-2,3-difluorobenzene
CID 53433974
2-benzyl-3-(2,3-difluorophenyl)propan-1-amine
CID 55083934

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene (CID 79455962) is 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene is Fc1cccc(CC(CBr)(CBr)c2ccccc2)c1F.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene?
The InChIKey is DWMVDMHMYGRDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F2/c17-10-16(11-18,13-6-2-1-3-7-13)9-12-5-4-8-14(19)15(12)20/h1-8H,9-11H2.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene?
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene has a molecular weight of 404.09 g/mol, XLogP of 5.24, 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-phenylpropyl]-2,3-difluorobenzene is sourced from PubChem (CID 79455962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).