2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal

C5HF7O — CID 12583200

IUPAC2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal
SMILESO=CC(F)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF7O/c6-2(1-13)3(4(7,8)9)5(10,11)12/h1H
InChIKeyCGHZCVZQAHIZIT-UHFFFAOYSA-N
MW210.05 g/mol
LogP2.53
Rot. Bonds1

About 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal

2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal (PubChem CID 12583200) has the molecular formula C5HF7O and a molecular weight of 210.05 g/mol. Its IUPAC name is 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal.

Molecular Properties

Compound Name2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal
PubChem CID12583200
Molecular FormulaC5HF7O
Molecular Weight210.05 g/mol
Exact Mass209.99
IUPAC Name2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal
SMILESO=CC(F)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF7O/c6-2(1-13)3(4(7,8)9)5(10,11)12/h1H
InChIKeyCGHZCVZQAHIZIT-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.05
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal?
The IUPAC name of 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal (CID 12583200) is 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal.
What is the SMILES notation for 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal?
The canonical SMILES for 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal is O=CC(F)=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal?
The InChIKey is CGHZCVZQAHIZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF7O/c6-2(1-13)3(4(7,8)9)5(10,11)12/h1H.
What are the key properties of 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal?
2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal has a molecular weight of 210.05 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enal is sourced from PubChem (CID 12583200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).