3-bromo-3,3-difluoroprop-1-yne

C3HBrF2 — CID 19977454

IUPAC3-bromo-3,3-difluoroprop-1-yne
SMILESC#CC(F)(F)Br
InChIInChI=1S/C3HBrF2/c1-2-3(4,5)6/h1H
InChIKeyMFALHSUPEWHJHT-UHFFFAOYSA-N
MW154.94 g/mol
LogP1.61
Rot. Bonds

About 3-bromo-3,3-difluoroprop-1-yne

3-bromo-3,3-difluoroprop-1-yne (PubChem CID 19977454) has the molecular formula C3HBrF2 and a molecular weight of 154.94 g/mol. Its IUPAC name is 3-bromo-3,3-difluoroprop-1-yne.

Molecular Properties

Compound Name3-bromo-3,3-difluoroprop-1-yne
PubChem CID19977454
Molecular FormulaC3HBrF2
Molecular Weight154.94 g/mol
Exact Mass153.92
IUPAC Name3-bromo-3,3-difluoroprop-1-yne
SMILESC#CC(F)(F)Br
InChIInChI=1S/C3HBrF2/c1-2-3(4,5)6/h1H
InChIKeyMFALHSUPEWHJHT-UHFFFAOYSA-N
XLogP1.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.94
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3,3-difluoroprop-1-yne?
The IUPAC name of 3-bromo-3,3-difluoroprop-1-yne (CID 19977454) is 3-bromo-3,3-difluoroprop-1-yne.
What is the SMILES notation for 3-bromo-3,3-difluoroprop-1-yne?
The canonical SMILES for 3-bromo-3,3-difluoroprop-1-yne is C#CC(F)(F)Br.
What is the InChIKey of 3-bromo-3,3-difluoroprop-1-yne?
The InChIKey is MFALHSUPEWHJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrF2/c1-2-3(4,5)6/h1H.
What are the key properties of 3-bromo-3,3-difluoroprop-1-yne?
3-bromo-3,3-difluoroprop-1-yne has a molecular weight of 154.94 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,3-difluoroprop-1-yne is sourced from PubChem (CID 19977454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).