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

C6H8F3NO2 — CID 142607413

IUPAC(Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid
SMILESCN/C(=C(/C)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-3(5(11)12)4(10-2)6(7,8)9/h10H,1-2H3,(H,11,12)/b4-3-
InChIKeyJGZNTCQPWASUOJ-ARJAWSKDSA-N
MW183.13 g/mol
LogP1.13
Rot. Bonds2

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

(Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid (PubChem CID 142607413) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid
PubChem CID142607413
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name(Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid
SMILESCN/C(=C(/C)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-3(5(11)12)4(10-2)6(7,8)9/h10H,1-2H3,(H,11,12)/b4-3-
InChIKeyJGZNTCQPWASUOJ-ARJAWSKDSA-N
XLogP1.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid?
The IUPAC name of (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid (CID 142607413) is (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid is CN/C(=C(/C)C(=O)O)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid?
The InChIKey is JGZNTCQPWASUOJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-3(5(11)12)4(10-2)6(7,8)9/h10H,1-2H3,(H,11,12)/b4-3-.
What are the key properties of (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid?
(Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid is sourced from PubChem (CID 142607413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).