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

C10H10F3NO3 — CID 114489706

IUPAC(E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)7-3-5-14(6-4-7)8(15)1-2-9(16)17/h1-3H,4-6H2,(H,16,17)/b2-1+
InChIKeyCCLCOAKRGQXDIZ-OWOJBTEDSA-N
MW249.19 g/mol
LogP1.35
Rot. Bonds2

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

(E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid (PubChem CID 114489706) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
PubChem CID114489706
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name(E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)7-3-5-14(6-4-7)8(15)1-2-9(16)17/h1-3H,4-6H2,(H,16,17)/b2-1+
InChIKeyCCLCOAKRGQXDIZ-OWOJBTEDSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.35
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'}

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Related Compounds

2-Oxo-1-(4,4,4-trifluorobutyl)pyridine-4-carboxylic acid
CID 44600740
2-[1-(2,2,2-Trifluoroacetyl)piperidin-4-ylidene]acetic acid
CID 87105161
(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875529
(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 55235943
6-Oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid
CID 63227111
(E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 63279570
2-[[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]prop-2-enoic acid
CID 64114600
3-Methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 76217916
4-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 76993603
2-Methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 77074714
(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid
CID 82534486
2,3-dimethyl-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
CID 104930302

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid (CID 114489706) is (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid is O=C(O)/C=C/C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
The InChIKey is CCLCOAKRGQXDIZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)7-3-5-14(6-4-7)8(15)1-2-9(16)17/h1-3H,4-6H2,(H,16,17)/b2-1+.
What are the key properties of (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid?
(E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid is sourced from PubChem (CID 114489706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).