2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid

C12H14F3NO3 — CID 104930302

IUPAC2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H14F3NO3/c1-7(8(2)11(18)19)10(17)16-5-3-9(4-6-16)12(13,14)15/h3H,4-6H2,1-2H3,(H,18,19)
InChIKeyYDOCVNWJDHSOAP-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.13
Rot. Bonds2

About 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid (PubChem CID 104930302) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
PubChem CID104930302
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H14F3NO3/c1-7(8(2)11(18)19)10(17)16-5-3-9(4-6-16)12(13,14)15/h3H,4-6H2,1-2H3,(H,18,19)
InChIKeyYDOCVNWJDHSOAP-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,2,2-Trifluoroacetyl)piperidin-4-ylidene]acetic acid
CID 87105161
1-Ethyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxylic acid
CID 90461426
2,4-Dimethyl-6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid
CID 55175921
(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 55235943
3-Methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 76217916
2,3-Dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 76991764
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992736
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993069
2,3-Dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
CID 77073216
2-Methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 77074714
2-Ethyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 77101508
(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid
CID 82534486

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid (CID 104930302) is 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
The InChIKey is YDOCVNWJDHSOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-7(8(2)11(18)19)10(17)16-5-3-9(4-6-16)12(13,14)15/h3H,4-6H2,1-2H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid is sourced from PubChem (CID 104930302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).