4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid

C5H3F5O2 — CID 23263204

IUPAC4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid
SMILESO=C(O)CC(=C(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O2/c6-4(7)2(1-3(11)12)5(8,9)10/h1H2,(H,11,12)
InChIKeyXJNOAJYYJLOWHI-UHFFFAOYSA-N
MW190.07 g/mol
LogP2.17
Rot. Bonds2

About 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid

4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid (PubChem CID 23263204) has the molecular formula C5H3F5O2 and a molecular weight of 190.07 g/mol. Its IUPAC name is 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid
PubChem CID23263204
Molecular FormulaC5H3F5O2
Molecular Weight190.07 g/mol
Exact Mass190.01
IUPAC Name4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid
SMILESO=C(O)CC(=C(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O2/c6-4(7)2(1-3(11)12)5(8,9)10/h1H2,(H,11,12)
InChIKeyXJNOAJYYJLOWHI-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid?
The IUPAC name of 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid (CID 23263204) is 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid.
What is the SMILES notation for 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid?
The canonical SMILES for 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid is O=C(O)CC(=C(F)F)C(F)(F)F.
What is the InChIKey of 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid?
The InChIKey is XJNOAJYYJLOWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O2/c6-4(7)2(1-3(11)12)5(8,9)10/h1H2,(H,11,12).
What are the key properties of 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid?
4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid has a molecular weight of 190.07 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid is sourced from PubChem (CID 23263204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).