1-bromo-3,3-difluoro-2-methylbutane

C5H9BrF2 — CID 130731283

IUPAC1-bromo-3,3-difluoro-2-methylbutane
SMILESCC(CBr)C(C)(F)F
InChIInChI=1S/C5H9BrF2/c1-4(3-6)5(2,7)8/h4H,3H2,1-2H3
InChIKeyQZXGVAVCQATNEV-UHFFFAOYSA-N
MW187.03 g/mol
LogP2.67
Rot. Bonds2

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

1-bromo-3,3-difluoro-2-methylbutane (PubChem CID 130731283) has the molecular formula C5H9BrF2 and a molecular weight of 187.03 g/mol. Its IUPAC name is 1-bromo-3,3-difluoro-2-methylbutane.

Molecular Properties

Compound Name1-bromo-3,3-difluoro-2-methylbutane
PubChem CID130731283
Molecular FormulaC5H9BrF2
Molecular Weight187.03 g/mol
Exact Mass185.99
IUPAC Name1-bromo-3,3-difluoro-2-methylbutane
SMILESCC(CBr)C(C)(F)F
InChIInChI=1S/C5H9BrF2/c1-4(3-6)5(2,7)8/h4H,3H2,1-2H3
InChIKeyQZXGVAVCQATNEV-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.03
LogP ≤ 52.67
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-3,3-difluoro-2-methylbutane?
The IUPAC name of 1-bromo-3,3-difluoro-2-methylbutane (CID 130731283) is 1-bromo-3,3-difluoro-2-methylbutane.
What is the SMILES notation for 1-bromo-3,3-difluoro-2-methylbutane?
The canonical SMILES for 1-bromo-3,3-difluoro-2-methylbutane is CC(CBr)C(C)(F)F.
What is the InChIKey of 1-bromo-3,3-difluoro-2-methylbutane?
The InChIKey is QZXGVAVCQATNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrF2/c1-4(3-6)5(2,7)8/h4H,3H2,1-2H3.
What are the key properties of 1-bromo-3,3-difluoro-2-methylbutane?
1-bromo-3,3-difluoro-2-methylbutane has a molecular weight of 187.03 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3-difluoro-2-methylbutane is sourced from PubChem (CID 130731283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).