(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid

C7H10F3NO2 — CID 89438603

IUPAC(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
SMILESCC/C(C(=O)O)=C(/NC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-4(6(12)13)5(11-2)7(8,9)10/h11H,3H2,1-2H3,(H,12,13)/b5-4-
InChIKeyYTQGIJLEUBEHAX-PLNGDYQASA-N
MW197.16 g/mol
LogP1.52
Rot. Bonds3

About (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid

(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid (PubChem CID 89438603) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
PubChem CID89438603
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
SMILESCC/C(C(=O)O)=C(/NC)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-4(6(12)13)5(11-2)7(8,9)10/h11H,3H2,1-2H3,(H,12,13)/b5-4-
InChIKeyYTQGIJLEUBEHAX-PLNGDYQASA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.52
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

3-Amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 53406004
2-Ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
CID 53430216
(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 87831468
(Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid
CID 142607413
3-Amino-2-(1,1,1-trifluoropropan-2-yl)but-2-enoic acid
CID 149711509
5,5,5-Trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
CID 154318379
3-Amino-2-(2,2,2-trifluoroethyl)but-2-enoic acid
CID 157895264
(E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
CID 172855381
4,5,5-Trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
CID 173273229
2-(1-Amino-2,2,2-trifluoroethylidene)pentanoic acid
CID 173359187
3-(Dimethylamino)-2-ethyl-4,4-difluorobut-2-enoic acid
CID 173515582
(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 87831469

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid (CID 89438603) is (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid is CC/C(C(=O)O)=C(/NC)C(F)(F)F.
What is the InChIKey of (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
The InChIKey is YTQGIJLEUBEHAX-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-3-4(6(12)13)5(11-2)7(8,9)10/h11H,3H2,1-2H3,(H,12,13)/b5-4-.
What are the key properties of (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid?
(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid is sourced from PubChem (CID 89438603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).