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

C5H8BrF3 — CID 58422599

IUPAC1-bromo-1,2,2-trifluoro-3-methylbutane
SMILESCC(C)C(F)(F)C(F)Br
InChIInChI=1S/C5H8BrF3/c1-3(2)5(8,9)4(6)7/h3-4H,1-2H3
InChIKeyYNXYCASFUCXCTO-UHFFFAOYSA-N
MW205.02 g/mol
LogP2.97
Rot. Bonds2

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

1-bromo-1,2,2-trifluoro-3-methylbutane (PubChem CID 58422599) has the molecular formula C5H8BrF3 and a molecular weight of 205.02 g/mol. Its IUPAC name is 1-bromo-1,2,2-trifluoro-3-methylbutane.

Molecular Properties

Compound Name1-bromo-1,2,2-trifluoro-3-methylbutane
PubChem CID58422599
Molecular FormulaC5H8BrF3
Molecular Weight205.02 g/mol
Exact Mass203.98
IUPAC Name1-bromo-1,2,2-trifluoro-3-methylbutane
SMILESCC(C)C(F)(F)C(F)Br
InChIInChI=1S/C5H8BrF3/c1-3(2)5(8,9)4(6)7/h3-4H,1-2H3
InChIKeyYNXYCASFUCXCTO-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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 1-bromo-1,2,2-trifluoro-3-methylbutane?
The IUPAC name of 1-bromo-1,2,2-trifluoro-3-methylbutane (CID 58422599) is 1-bromo-1,2,2-trifluoro-3-methylbutane.
What is the SMILES notation for 1-bromo-1,2,2-trifluoro-3-methylbutane?
The canonical SMILES for 1-bromo-1,2,2-trifluoro-3-methylbutane is CC(C)C(F)(F)C(F)Br.
What is the InChIKey of 1-bromo-1,2,2-trifluoro-3-methylbutane?
The InChIKey is YNXYCASFUCXCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3/c1-3(2)5(8,9)4(6)7/h3-4H,1-2H3.
What are the key properties of 1-bromo-1,2,2-trifluoro-3-methylbutane?
1-bromo-1,2,2-trifluoro-3-methylbutane has a molecular weight of 205.02 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,2-trifluoro-3-methylbutane is sourced from PubChem (CID 58422599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).