(E)-2-(trifluoromethyl)but-2-enedioic acid

C5H3F3O4 — CID 14492221

IUPAC(E)-2-(trifluoromethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)C(F)(F)F
InChIInChI=1S/C5H3F3O4/c6-5(7,8)2(4(11)12)1-3(9)10/h1H,(H,9,10)(H,11,12)/b2-1+
InChIKeyPLAURLCWAVLQRS-OWOJBTEDSA-N
MW184.07 g/mol
LogP0.64
Rot. Bonds2

About (E)-2-(trifluoromethyl)but-2-enedioic acid

(E)-2-(trifluoromethyl)but-2-enedioic acid (PubChem CID 14492221) has the molecular formula C5H3F3O4 and a molecular weight of 184.07 g/mol. Its IUPAC name is (E)-2-(trifluoromethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(trifluoromethyl)but-2-enedioic acid
PubChem CID14492221
Molecular FormulaC5H3F3O4
Molecular Weight184.07 g/mol
Exact Mass184.00
IUPAC Name(E)-2-(trifluoromethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)C(F)(F)F
InChIInChI=1S/C5H3F3O4/c6-5(7,8)2(4(11)12)1-3(9)10/h1H,(H,9,10)(H,11,12)/b2-1+
InChIKeyPLAURLCWAVLQRS-OWOJBTEDSA-N
XLogP0.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.07
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trifluoro-3-(trifluoromethyl)crotonic acid
CID 15669
2-(Trifluoromethyl)acrylic acid
CID 587694
Hexafluorodimethylacrylic acid
CID 129806151
(E)-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 11355601
(Z)-2-(trifluoromethyl)but-2-enedioic acid
CID 14492222
(Z)-2-(fluoromethyl)but-2-enoic acid
CID 17768492
2-(2,2,2-Trifluoroethylidene)propanedioic acid
CID 22239516
(Z)-2,4,4-trifluorobut-2-enoic acid
CID 22743915
4,4,4-Trifluoro-2-methylbut-2-enoic acid
CID 53406079
2-(Trifluoromethyl)but-2-enoic acid
CID 53430491
(Z)-2-(trifluoromethyl)but-2-enoic acid
CID 55277256
4-Fluoro-2-methylbut-2-enoic acid
CID 57003998

Frequently Asked Questions

What is the IUPAC name of (E)-2-(trifluoromethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(trifluoromethyl)but-2-enedioic acid (CID 14492221) is (E)-2-(trifluoromethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(trifluoromethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(trifluoromethyl)but-2-enedioic acid is O=C(O)/C=C(\C(=O)O)C(F)(F)F.
What is the InChIKey of (E)-2-(trifluoromethyl)but-2-enedioic acid?
The InChIKey is PLAURLCWAVLQRS-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H3F3O4/c6-5(7,8)2(4(11)12)1-3(9)10/h1H,(H,9,10)(H,11,12)/b2-1+.
What are the key properties of (E)-2-(trifluoromethyl)but-2-enedioic acid?
(E)-2-(trifluoromethyl)but-2-enedioic acid has a molecular weight of 184.07 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(trifluoromethyl)but-2-enedioic acid is sourced from PubChem (CID 14492221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).