1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene

C16H14Br3F — CID 79456010

IUPAC1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
SMILESFc1ccc(CC(CBr)(CBr)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H14Br3F/c17-10-16(11-18,13-2-1-3-14(19)8-13)9-12-4-6-15(20)7-5-12/h1-8H,9-11H2
InChIKeyVPGYSYMDGCLRBN-UHFFFAOYSA-N
MW465.00 g/mol
LogP5.86
Rot. Bonds5

About 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene

1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene (PubChem CID 79456010) has the molecular formula C16H14Br3F and a molecular weight of 465.00 g/mol. Its IUPAC name is 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
PubChem CID79456010
Molecular FormulaC16H14Br3F
Molecular Weight465.00 g/mol
Exact Mass461.86
IUPAC Name1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
SMILESFc1ccc(CC(CBr)(CBr)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H14Br3F/c17-10-16(11-18,13-2-1-3-14(19)8-13)9-12-4-6-15(20)7-5-12/h1-8H,9-11H2
InChIKeyVPGYSYMDGCLRBN-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.86
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-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene
CID 79444048
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
4-bromo-2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]thiophene
CID 79455363
1-bromo-4-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]benzene
CID 79456088
2-benzyl-2-(3-bromophenyl)propane-1,3-diol
CID 79447171
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
CID 79450772
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
CID 105411144
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
1-(3-bromophenyl)-1-(4-fluorophenyl)ethanamine
CID 54919280
4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
CID 79455421
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864006

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene?
The IUPAC name of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene (CID 79456010) is 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene is Fc1ccc(CC(CBr)(CBr)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene?
The InChIKey is VPGYSYMDGCLRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br3F/c17-10-16(11-18,13-2-1-3-14(19)8-13)9-12-4-6-15(20)7-5-12/h1-8H,9-11H2.
What are the key properties of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene?
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene has a molecular weight of 465.00 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene is sourced from PubChem (CID 79456010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).