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

C16H15BrF2 — CID 114934950

IUPAC2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene
SMILESCc1ccc(C(CBr)Cc2c(F)cccc2F)cc1
InChIInChI=1S/C16H15BrF2/c1-11-5-7-12(8-6-11)13(10-17)9-14-15(18)3-2-4-16(14)19/h2-8,13H,9-10H2,1H3
InChIKeyZOVRBDSZHOMBGI-UHFFFAOYSA-N
MW325.20 g/mol
LogP4.99
Rot. Bonds4

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

2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene (PubChem CID 114934950) has the molecular formula C16H15BrF2 and a molecular weight of 325.20 g/mol. Its IUPAC name is 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene
PubChem CID114934950
Molecular FormulaC16H15BrF2
Molecular Weight325.20 g/mol
Exact Mass324.03
IUPAC Name2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene
SMILESCc1ccc(C(CBr)Cc2c(F)cccc2F)cc1
InChIInChI=1S/C16H15BrF2/c1-11-5-7-12(8-6-11)13(10-17)9-14-15(18)3-2-4-16(14)19/h2-8,13H,9-10H2,1H3
InChIKeyZOVRBDSZHOMBGI-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.99
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-(4-methylphenyl)propyl]-1,3-difluorobenzene?
The IUPAC name of 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene (CID 114934950) is 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene is Cc1ccc(C(CBr)Cc2c(F)cccc2F)cc1.
What is the InChIKey of 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene?
The InChIKey is ZOVRBDSZHOMBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2/c1-11-5-7-12(8-6-11)13(10-17)9-14-15(18)3-2-4-16(14)19/h2-8,13H,9-10H2,1H3.
What are the key properties of 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene?
2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene has a molecular weight of 325.20 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene is sourced from PubChem (CID 114934950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).