2-ethyl-4,4,4-trifluorobut-2-enoic acid

C6H7F3O2 — CID 53430223

IUPAC2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCCC(=CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyYUCGDISABATVHK-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.97
Rot. Bonds2

About 2-ethyl-4,4,4-trifluorobut-2-enoic acid

2-ethyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 53430223) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 2-ethyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID53430223
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCCC(=CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyYUCGDISABATVHK-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.97
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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Related Compounds

2-Ethylhex-2-enoic acid
CID 6435902
2-Ethylbut-2-enedioic acid
CID 230406
2-Pentenoic acid, 2-ethyl-, (E)-
CID 5358354
(2E)-2-Ethyl-2-butenoic acid
CID 5462799
2-Ethyl-3-propylacrylic acid
CID 62568
(2Z)-2-ethylbut-2-enedioic acid
CID 5897322
2-Ethyl-2-butenoic acid
CID 107546
2-(Propan-2-yl)but-2-enoic acid
CID 54006433
5,5,5-Trifluoro-2-methylpent-2-enoic acid
CID 57009292
3,3,4,4,5,5,6,6,6-Nonafluoropentyl methacrylate
CID 129719148
(2E)-2-Ethylbut-2-enedioic acid
CID 5355088
(Z)-2-ethylbut-2-enoic acid
CID 6285023

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of 2-ethyl-4,4,4-trifluorobut-2-enoic acid (CID 53430223) is 2-ethyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for 2-ethyl-4,4,4-trifluorobut-2-enoic acid is CCC(=CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is YUCGDISABATVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11).
What are the key properties of 2-ethyl-4,4,4-trifluorobut-2-enoic acid?
2-ethyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 168.11 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 53430223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).