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

Analyze 4,4-difluoro-3-(trifluoromethyl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Difluoro-3-methylbut-3-enoic acid
CID 13469588
2,2,3,3,4,5-Hexafluoro-4-penten-1-oic acid
CID 74038231
Perfluoroisopropenylacetic acid
CID 129810559
(Z)-2,2,3,3,4,5-hexafluoropent-4-enoic acid
CID 23262816
4,4-Difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid
CID 23263231
(Z)-2,2,3,4-tetrafluorobut-3-enoic acid
CID 133628828
3-(Trifluoromethyl)but-3-enoic acid
CID 19844958
3,3,4,5,5-Pentafluoropent-4-enoic acid
CID 19862302
2-(Difluoromethylidene)-4,4,4-trifluorobutanoic acid
CID 53374903
2-(Difluoromethylidene)-3,4,4,4-tetrafluoro-3-(fluoromethyl)butanoic acid
CID 77134649
2-(Difluoromethylidene)-3,3,4-trifluorobutanoic acid
CID 87881915
3-(Difluoromethyl)-2-(difluoromethylidene)-3,4,4,4-tetrafluorobutanoic acid
CID 88369531

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).