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

C16H13Br2ClF2 — CID 79446654

IUPAC2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(CC(CBr)(CBr)c2ccccc2Cl)c1
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,13-3-1-2-4-14(13)19)8-11-7-12(20)5-6-15(11)21/h1-7H,8-10H2
InChIKeyJKPGEQVYXNENIH-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.89
Rot. Bonds5

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

2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene (PubChem CID 79446654) has the molecular formula C16H13Br2ClF2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
PubChem CID79446654
Molecular FormulaC16H13Br2ClF2
Molecular Weight438.54 g/mol
Exact Mass435.90
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(CC(CBr)(CBr)c2ccccc2Cl)c1
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,13-3-1-2-4-14(13)19)8-11-7-12(20)5-6-15(11)21/h1-7H,8-10H2
InChIKeyJKPGEQVYXNENIH-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene (CID 79446654) is 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene is Fc1ccc(F)c(CC(CBr)(CBr)c2ccccc2Cl)c1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
The InChIKey is JKPGEQVYXNENIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClF2/c17-9-16(10-18,13-3-1-2-4-14(13)19)8-11-7-12(20)5-6-15(11)21/h1-7H,8-10H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-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 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene is sourced from PubChem (CID 79446654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).