2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C12H12F3NO2 — CID 69042196

IUPAC2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(C(F)(F)F)nc1CCC
InChIInChI=1S/C12H12F3NO2/c1-3-4-9-8(7(2)11(17)18)5-6-10(16-9)12(13,14)15/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyOFCBKLUOXSUSDD-UHFFFAOYSA-N
MW259.23 g/mol
LogP3.15
Rot. Bonds4

About 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 69042196) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID69042196
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(C(F)(F)F)nc1CCC
InChIInChI=1S/C12H12F3NO2/c1-3-4-9-8(7(2)11(17)18)5-6-10(16-9)12(13,14)15/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyOFCBKLUOXSUSDD-UHFFFAOYSA-N
XLogP3.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 146198045
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid
CID 141200482
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 154485016
2-[cyclopropyl(propyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877297
N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide
CID 170178506
2-fluoro-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 97035085
ethyl 2-[3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 125129375
N-methoxy-2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 89007598
2-(2-butoxyethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876203
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900

Frequently Asked Questions

What is the IUPAC name of 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 69042196) is 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(C(F)(F)F)nc1CCC.
What is the InChIKey of 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is OFCBKLUOXSUSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-3-4-9-8(7(2)11(17)18)5-6-10(16-9)12(13,14)15/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 259.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 69042196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).