3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene

C13H15BrF4 — CID 79660734

IUPAC3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Br)C(F)(F)C(F)F)c1C
InChIInChI=1S/C13H15BrF4/c1-6-5-7(2)9(4)10(8(6)3)11(14)13(17,18)12(15)16/h5,11-12H,1-4H3
InChIKeyQDGZYNGBJGKZKF-UHFFFAOYSA-N
MW327.16 g/mol
LogP5.26
Rot. Bonds3

About 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene

3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene (PubChem CID 79660734) has the molecular formula C13H15BrF4 and a molecular weight of 327.16 g/mol. Its IUPAC name is 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene
PubChem CID79660734
Molecular FormulaC13H15BrF4
Molecular Weight327.16 g/mol
Exact Mass326.03
IUPAC Name3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Br)C(F)(F)C(F)F)c1C
InChIInChI=1S/C13H15BrF4/c1-6-5-7(2)9(4)10(8(6)3)11(14)13(17,18)12(15)16/h5,11-12H,1-4H3
InChIKeyQDGZYNGBJGKZKF-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.16
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene (CID 79660734) is 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C(Br)C(F)(F)C(F)F)c1C.
What is the InChIKey of 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is QDGZYNGBJGKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF4/c1-6-5-7(2)9(4)10(8(6)3)11(14)13(17,18)12(15)16/h5,11-12H,1-4H3.
What are the key properties of 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene?
3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 327.16 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 79660734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).