4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid

C7H10F3NO2 — CID 56979411

IUPAC4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid
SMILESCCN(C)C(F)C(F)=C(F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-3-11(2)6(10)4(8)5(9)7(12)13/h6H,3H2,1-2H3,(H,12,13)
InChIKeyBWRYYOXBTKOARB-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.47
Rot. Bonds4

About 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid

4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid (PubChem CID 56979411) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid
PubChem CID56979411
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid
SMILESCCN(C)C(F)C(F)=C(F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-3-11(2)6(10)4(8)5(9)7(12)13/h6H,3H2,1-2H3,(H,12,13)
InChIKeyBWRYYOXBTKOARB-UHFFFAOYSA-N
XLogP1.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid?
The IUPAC name of 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid (CID 56979411) is 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid?
The canonical SMILES for 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid is CCN(C)C(F)C(F)=C(F)C(=O)O.
What is the InChIKey of 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid?
The InChIKey is BWRYYOXBTKOARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-3-11(2)6(10)4(8)5(9)7(12)13/h6H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid?
4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-2,3,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 56979411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).