2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid

C9H12F3NO2 — CID 106215333

IUPAC2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
SMILESCC(=CCNC1(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C9H12F3NO2/c1-6(7(14)15)2-5-13-8(3-4-8)9(10,11)12/h2,13H,3-5H2,1H3,(H,14,15)
InChIKeyMVNLSSYQJQZDEY-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.70
Rot. Bonds4

About 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid

2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid (PubChem CID 106215333) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
PubChem CID106215333
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
SMILESCC(=CCNC1(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C9H12F3NO2/c1-6(7(14)15)2-5-13-8(3-4-8)9(10,11)12/h2,13H,3-5H2,1H3,(H,14,15)
InChIKeyMVNLSSYQJQZDEY-UHFFFAOYSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.70
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 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid (CID 106215333) is 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid is CC(=CCNC1(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
The InChIKey is MVNLSSYQJQZDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6(7(14)15)2-5-13-8(3-4-8)9(10,11)12/h2,13H,3-5H2,1H3,(H,14,15).
What are the key properties of 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid has a molecular weight of 223.19 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid is sourced from PubChem (CID 106215333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).