4-bromo-1,1-difluoro-3-methylbutane

C5H9BrF2 — CID 84660820

IUPAC4-bromo-1,1-difluoro-3-methylbutane
SMILESCC(CBr)CC(F)F
InChIInChI=1S/C5H9BrF2/c1-4(3-6)2-5(7)8/h4-5H,2-3H2,1H3
InChIKeyYTECMPOOTPVUPA-UHFFFAOYSA-N
MW187.03 g/mol
LogP2.67
Rot. Bonds3

About 4-bromo-1,1-difluoro-3-methylbutane

4-bromo-1,1-difluoro-3-methylbutane (PubChem CID 84660820) has the molecular formula C5H9BrF2 and a molecular weight of 187.03 g/mol. Its IUPAC name is 4-bromo-1,1-difluoro-3-methylbutane.

Molecular Properties

Compound Name4-bromo-1,1-difluoro-3-methylbutane
PubChem CID84660820
Molecular FormulaC5H9BrF2
Molecular Weight187.03 g/mol
Exact Mass185.99
IUPAC Name4-bromo-1,1-difluoro-3-methylbutane
SMILESCC(CBr)CC(F)F
InChIInChI=1S/C5H9BrF2/c1-4(3-6)2-5(7)8/h4-5H,2-3H2,1H3
InChIKeyYTECMPOOTPVUPA-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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 4-bromo-1,1-difluoro-3-methylbutane?
The IUPAC name of 4-bromo-1,1-difluoro-3-methylbutane (CID 84660820) is 4-bromo-1,1-difluoro-3-methylbutane.
What is the SMILES notation for 4-bromo-1,1-difluoro-3-methylbutane?
The canonical SMILES for 4-bromo-1,1-difluoro-3-methylbutane is CC(CBr)CC(F)F.
What is the InChIKey of 4-bromo-1,1-difluoro-3-methylbutane?
The InChIKey is YTECMPOOTPVUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrF2/c1-4(3-6)2-5(7)8/h4-5H,2-3H2,1H3.
What are the key properties of 4-bromo-1,1-difluoro-3-methylbutane?
4-bromo-1,1-difluoro-3-methylbutane has a molecular weight of 187.03 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1-difluoro-3-methylbutane is sourced from PubChem (CID 84660820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).