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

C9H12F3NO2 — CID 106215329

IUPAC3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-6(4-7(14)15)5-13-8(2-3-8)9(10,11)12/h4,13H,2-3,5H2,1H3,(H,14,15)
InChIKeyXMXFORWJGMXPEK-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.70
Rot. Bonds4

About 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid

3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid (PubChem CID 106215329) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
PubChem CID106215329
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-6(4-7(14)15)5-13-8(2-3-8)9(10,11)12/h4,13H,2-3,5H2,1H3,(H,14,15)
InChIKeyXMXFORWJGMXPEK-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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Related Compounds

4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
CID 77006022
2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
3-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235308
2-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
3-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250335
4-(2,2-Difluoroethylamino)-2-methylbut-2-enoic acid
CID 103260404
4-(2,2-Difluoroethylamino)-3-methylbut-2-enoic acid
CID 103260421
2-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261896
3-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261909
3-Methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262025
(E)-4-(4,4,4-trifluorobutan-2-ylamino)but-2-enoic acid
CID 105942305
3-Methyl-4-(4,4,4-trifluorobutan-2-ylamino)but-2-enoic acid
CID 105942363

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid (CID 106215329) is 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid is CC(=CC(=O)O)CNC1(C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
The InChIKey is XMXFORWJGMXPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6(4-7(14)15)5-13-8(2-3-8)9(10,11)12/h4,13H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid?
3-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 3-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid is sourced from PubChem (CID 106215329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).