1-bromo-5-tert-butyl-2,3-difluorobenzene

C10H11BrF2 — CID 139993631

IUPAC1-bromo-5-tert-butyl-2,3-difluorobenzene
SMILESCC(C)(C)c1cc(F)c(F)c(Br)c1
InChIInChI=1S/C10H11BrF2/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3
InChIKeyJBWRAZUCJLHSJF-UHFFFAOYSA-N
MW249.10 g/mol
LogP4.02
Rot. Bonds

About 1-bromo-5-tert-butyl-2,3-difluorobenzene

1-bromo-5-tert-butyl-2,3-difluorobenzene (PubChem CID 139993631) has the molecular formula C10H11BrF2 and a molecular weight of 249.10 g/mol. Its IUPAC name is 1-bromo-5-tert-butyl-2,3-difluorobenzene.

Molecular Properties

Compound Name1-bromo-5-tert-butyl-2,3-difluorobenzene
PubChem CID139993631
Molecular FormulaC10H11BrF2
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name1-bromo-5-tert-butyl-2,3-difluorobenzene
SMILESCC(C)(C)c1cc(F)c(F)c(Br)c1
InChIInChI=1S/C10H11BrF2/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3
InChIKeyJBWRAZUCJLHSJF-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-bromo-5-tert-butyl-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-tert-butyl-2,3-difluorobenzene?
The IUPAC name of 1-bromo-5-tert-butyl-2,3-difluorobenzene (CID 139993631) is 1-bromo-5-tert-butyl-2,3-difluorobenzene.
What is the SMILES notation for 1-bromo-5-tert-butyl-2,3-difluorobenzene?
The canonical SMILES for 1-bromo-5-tert-butyl-2,3-difluorobenzene is CC(C)(C)c1cc(F)c(F)c(Br)c1.
What is the InChIKey of 1-bromo-5-tert-butyl-2,3-difluorobenzene?
The InChIKey is JBWRAZUCJLHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3.
What are the key properties of 1-bromo-5-tert-butyl-2,3-difluorobenzene?
1-bromo-5-tert-butyl-2,3-difluorobenzene has a molecular weight of 249.10 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-tert-butyl-2,3-difluorobenzene is sourced from PubChem (CID 139993631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).