1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene

C12H13BrF2 — CID 79838360

IUPAC1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene
SMILESCc1c(F)cc(F)c2c1C(Br)CC2(C)C
InChIInChI=1S/C12H13BrF2/c1-6-8(14)4-9(15)11-10(6)7(13)5-12(11,2)3/h4,7H,5H2,1-3H3
InChIKeyAWIITCCKZGTHEU-UHFFFAOYSA-N
MW275.14 g/mol
LogP4.39
Rot. Bonds

About 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene

1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene (PubChem CID 79838360) has the molecular formula C12H13BrF2 and a molecular weight of 275.14 g/mol. Its IUPAC name is 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene.

Molecular Properties

Compound Name1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene
PubChem CID79838360
Molecular FormulaC12H13BrF2
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene
SMILESCc1c(F)cc(F)c2c1C(Br)CC2(C)C
InChIInChI=1S/C12H13BrF2/c1-6-8(14)4-9(15)11-10(6)7(13)5-12(11,2)3/h4,7H,5H2,1-3H3
InChIKeyAWIITCCKZGTHEU-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 54.39
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 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene?
The IUPAC name of 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene (CID 79838360) is 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene.
What is the SMILES notation for 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene?
The canonical SMILES for 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene is Cc1c(F)cc(F)c2c1C(Br)CC2(C)C.
What is the InChIKey of 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene?
The InChIKey is AWIITCCKZGTHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2/c1-6-8(14)4-9(15)11-10(6)7(13)5-12(11,2)3/h4,7H,5H2,1-3H3.
What are the key properties of 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene?
1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene has a molecular weight of 275.14 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene is sourced from PubChem (CID 79838360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).