1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene

C16H14Br2F2 — CID 105411144

IUPAC1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(CC(CBr)(CBr)c2ccccc2)c1
InChIInChI=1S/C16H14Br2F2/c17-10-16(11-18,13-4-2-1-3-5-13)9-12-6-14(19)8-15(20)7-12/h1-8H,9-11H2
InChIKeyWDBXBCDATZDTJK-UHFFFAOYSA-N
MW404.09 g/mol
LogP5.24
Rot. Bonds5

About 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene

1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene (PubChem CID 105411144) 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]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
PubChem CID105411144
Molecular FormulaC16H14Br2F2
Molecular Weight404.09 g/mol
Exact Mass401.94
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(CC(CBr)(CBr)c2ccccc2)c1
InChIInChI=1S/C16H14Br2F2/c17-10-16(11-18,13-4-2-1-3-5-13)9-12-6-14(19)8-15(20)7-12/h1-8H,9-11H2
InChIKeyWDBXBCDATZDTJK-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

2-[(3,5-difluorophenyl)methyl]-2-phenylpropane-1,3-diol
CID 105411067
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
1-bromo-4-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]benzene
CID 79456088
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
2-(aminomethyl)-3-(3-bromo-5-fluorophenyl)-2-phenylpropan-1-ol
CID 106508102
1-bromo-3-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-5-fluorobenzene
CID 79698481
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
CID 79455962
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-3,5-difluorobenzene
CID 105411138
2-(aminomethyl)-3-(3-fluorophenyl)-2-phenylpropan-1-ol
CID 106508050
2-[(3,5-difluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 105411070
4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene
CID 82927129

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene (CID 105411144) is 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene is Fc1cc(F)cc(CC(CBr)(CBr)c2ccccc2)c1.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene?
The InChIKey is WDBXBCDATZDTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F2/c17-10-16(11-18,13-4-2-1-3-5-13)9-12-6-14(19)8-15(20)7-12/h1-8H,9-11H2.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene?
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-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]-3,5-difluorobenzene is sourced from PubChem (CID 105411144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).