4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid

C5H2F6O2 — CID 15669

IUPAC4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid
SMILESO=C(O)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H,12,13)
InChIKeyZSBJCNVMTCMOBW-UHFFFAOYSA-N
MW208.06 g/mol
LogP2.12
Rot. Bonds1

About 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid

4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid (PubChem CID 15669) has the molecular formula C5H2F6O2 and a molecular weight of 208.06 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid
PubChem CID15669
Molecular FormulaC5H2F6O2
Molecular Weight208.06 g/mol
Exact Mass208.00
IUPAC Name4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid
SMILESO=C(O)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H,12,13)
InChIKeyZSBJCNVMTCMOBW-UHFFFAOYSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid (CID 15669) is 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid is O=C(O)C=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid?
The InChIKey is ZSBJCNVMTCMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid?
4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid has a molecular weight of 208.06 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid is sourced from PubChem (CID 15669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).