(E)-4,4,4-trifluoro-2-methylbut-2-enal

C5H5F3O — CID 14796068

IUPAC(E)-4,4,4-trifluoro-2-methylbut-2-enal
SMILESC/C(C=O)=C\C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-4(3-9)2-5(6,7)8/h2-3H,1H3/b4-2+
InChIKeyBEGYIPWJJDQCJB-DUXPYHPUSA-N
MW138.09 g/mol
LogP1.69
Rot. Bonds1

About (E)-4,4,4-trifluoro-2-methylbut-2-enal

(E)-4,4,4-trifluoro-2-methylbut-2-enal (PubChem CID 14796068) has the molecular formula C5H5F3O and a molecular weight of 138.09 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-2-methylbut-2-enal
PubChem CID14796068
Molecular FormulaC5H5F3O
Molecular Weight138.09 g/mol
Exact Mass138.03
IUPAC Name(E)-4,4,4-trifluoro-2-methylbut-2-enal
SMILESC/C(C=O)=C\C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-4(3-9)2-5(6,7)8/h2-3H,1H3/b4-2+
InChIKeyBEGYIPWJJDQCJB-DUXPYHPUSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 51.69
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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Related Compounds

trans-2-Methyl-2-butenal
CID 5321950
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
2-Methyl-2-butenedial
CID 53436345
4,4,4-Trifluoro-3-methyl-but-2-enal
CID 85320673
CID 91562895
CID 91562895
2-Methylbut-2-ene-1,4-dial
CID 22791133
2-(Trifluoromethyl)but-2-enal
CID 533514
(E)-4,4,4-trifluoro-3-methylbut-2-enal
CID 10931490
4,4,4-Trifluoro-2-methylbut-2-enal
CID 53677565
4,4,5,5,5-Pentafluoro-2-methylpent-2-enal
CID 54003538
5,5-Difluoro-2-methylpent-2-enal
CID 54277921

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-2-methylbut-2-enal?
The IUPAC name of (E)-4,4,4-trifluoro-2-methylbut-2-enal (CID 14796068) is (E)-4,4,4-trifluoro-2-methylbut-2-enal.
What is the SMILES notation for (E)-4,4,4-trifluoro-2-methylbut-2-enal?
The canonical SMILES for (E)-4,4,4-trifluoro-2-methylbut-2-enal is C/C(C=O)=C\C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-2-methylbut-2-enal?
The InChIKey is BEGYIPWJJDQCJB-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H5F3O/c1-4(3-9)2-5(6,7)8/h2-3H,1H3/b4-2+.
What are the key properties of (E)-4,4,4-trifluoro-2-methylbut-2-enal?
(E)-4,4,4-trifluoro-2-methylbut-2-enal has a molecular weight of 138.09 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-2-methylbut-2-enal is sourced from PubChem (CID 14796068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).