4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene

C16H13Br2ClF2 — CID 82927129

IUPAC4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene
SMILESFc1ccc(CC(CBr)(CBr)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,12-2-4-13(19)5-3-12)8-11-1-6-14(20)15(21)7-11/h1-7H,8-10H2
InChIKeyZEKCYEDBMSEUFU-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.89
Rot. Bonds5

About 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene

4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene (PubChem CID 82927129) has the molecular formula C16H13Br2ClF2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene
PubChem CID82927129
Molecular FormulaC16H13Br2ClF2
Molecular Weight438.54 g/mol
Exact Mass435.90
IUPAC Name4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene
SMILESFc1ccc(CC(CBr)(CBr)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,12-2-4-13(19)5-3-12)8-11-1-6-14(20)15(21)7-11/h1-7H,8-10H2
InChIKeyZEKCYEDBMSEUFU-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.89
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-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]propane-1,3-diol
CID 82927101
1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene
CID 79446063
1-bromo-4-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]benzene
CID 79456088
2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan
CID 79455489
4-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,2-dimethylbenzene
CID 79446806
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
CID 105411144
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]benzene
CID 79453552
2-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1,4-dichlorobenzene
CID 79443813
2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
CID 79445490
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
2-(3-chlorophenyl)-1-(3,4-difluorophenyl)propan-2-ol
CID 82919978
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene?
The IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene (CID 82927129) is 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene is Fc1ccc(CC(CBr)(CBr)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene?
The InChIKey is ZEKCYEDBMSEUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClF2/c17-9-16(10-18,12-2-4-13(19)5-3-12)8-11-1-6-14(20)15(21)7-11/h1-7H,8-10H2.
What are the key properties of 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene?
4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene has a molecular weight of 438.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene is sourced from PubChem (CID 82927129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).