2-bromo-1,1,1-trifluoro-3-methylbutane

C5H8BrF3 — CID 56604433

IUPAC2-bromo-1,1,1-trifluoro-3-methylbutane
SMILESCC(C)C(Br)C(F)(F)F
InChIInChI=1S/C5H8BrF3/c1-3(2)4(6)5(7,8)9/h3-4H,1-2H3
InChIKeyZOPGBRVDWFPISZ-UHFFFAOYSA-N
MW205.02 g/mol
LogP2.97
Rot. Bonds1

About 2-bromo-1,1,1-trifluoro-3-methylbutane

2-bromo-1,1,1-trifluoro-3-methylbutane (PubChem CID 56604433) has the molecular formula C5H8BrF3 and a molecular weight of 205.02 g/mol. Its IUPAC name is 2-bromo-1,1,1-trifluoro-3-methylbutane.

Molecular Properties

Compound Name2-bromo-1,1,1-trifluoro-3-methylbutane
PubChem CID56604433
Molecular FormulaC5H8BrF3
Molecular Weight205.02 g/mol
Exact Mass203.98
IUPAC Name2-bromo-1,1,1-trifluoro-3-methylbutane
SMILESCC(C)C(Br)C(F)(F)F
InChIInChI=1S/C5H8BrF3/c1-3(2)4(6)5(7,8)9/h3-4H,1-2H3
InChIKeyZOPGBRVDWFPISZ-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 52.97
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-bromo-1,1,1-trifluoro-3-methylbutane?
The IUPAC name of 2-bromo-1,1,1-trifluoro-3-methylbutane (CID 56604433) is 2-bromo-1,1,1-trifluoro-3-methylbutane.
What is the SMILES notation for 2-bromo-1,1,1-trifluoro-3-methylbutane?
The canonical SMILES for 2-bromo-1,1,1-trifluoro-3-methylbutane is CC(C)C(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1-trifluoro-3-methylbutane?
The InChIKey is ZOPGBRVDWFPISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3/c1-3(2)4(6)5(7,8)9/h3-4H,1-2H3.
What are the key properties of 2-bromo-1,1,1-trifluoro-3-methylbutane?
2-bromo-1,1,1-trifluoro-3-methylbutane has a molecular weight of 205.02 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1-trifluoro-3-methylbutane is sourced from PubChem (CID 56604433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).