2,2-difluoroacetic acid;prop-1-yne

C5H6F2O2 — CID 175526677

IUPAC2,2-difluoroacetic acid;prop-1-yne
SMILESC#CC.O=C(O)C(F)F
InChIInChI=1S/C3H4.C2H2F2O2/c1-3-2;3-1(4)2(5)6/h1H,2H3;1H,(H,5,6)
InChIKeyTWNKPXHTANNHOX-UHFFFAOYSA-N
MW136.10 g/mol
LogP0.98
Rot. Bonds1

About 2,2-difluoroacetic acid;prop-1-yne

2,2-difluoroacetic acid;prop-1-yne (PubChem CID 175526677) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is 2,2-difluoroacetic acid;prop-1-yne.

Molecular Properties

Compound Name2,2-difluoroacetic acid;prop-1-yne
PubChem CID175526677
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name2,2-difluoroacetic acid;prop-1-yne
SMILESC#CC.O=C(O)C(F)F
InChIInChI=1S/C3H4.C2H2F2O2/c1-3-2;3-1(4)2(5)6/h1H,2H3;1H,(H,5,6)
InChIKeyTWNKPXHTANNHOX-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroacetic acid;prop-1-yne?
The IUPAC name of 2,2-difluoroacetic acid;prop-1-yne (CID 175526677) is 2,2-difluoroacetic acid;prop-1-yne.
What is the SMILES notation for 2,2-difluoroacetic acid;prop-1-yne?
The canonical SMILES for 2,2-difluoroacetic acid;prop-1-yne is C#CC.O=C(O)C(F)F.
What is the InChIKey of 2,2-difluoroacetic acid;prop-1-yne?
The InChIKey is TWNKPXHTANNHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4.C2H2F2O2/c1-3-2;3-1(4)2(5)6/h1H,2H3;1H,(H,5,6).
What are the key properties of 2,2-difluoroacetic acid;prop-1-yne?
2,2-difluoroacetic acid;prop-1-yne has a molecular weight of 136.10 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroacetic acid;prop-1-yne is sourced from PubChem (CID 175526677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).