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

C15H18F3NO2 — CID 141200482

IUPAC2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid
SMILESCCCC=C(C(=O)O)c1ccc(C(F)(F)F)nc1CCC
InChIInChI=1S/C15H18F3NO2/c1-3-5-7-11(14(20)21)10-8-9-13(15(16,17)18)19-12(10)6-4-2/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyPTFKKKRUAHJUTL-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.32
Rot. Bonds6

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

2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid (PubChem CID 141200482) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid.

Molecular Properties

Compound Name2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid
PubChem CID141200482
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid
SMILESCCCC=C(C(=O)O)c1ccc(C(F)(F)F)nc1CCC
InChIInChI=1S/C15H18F3NO2/c1-3-5-7-11(14(20)21)10-8-9-13(15(16,17)18)19-12(10)6-4-2/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyPTFKKKRUAHJUTL-UHFFFAOYSA-N
XLogP4.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.32
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-enoic acid
CID 69042196
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 146198045
(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-[cyclopropyl(propyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877297
2-pentoxy-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869695
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
2-(heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876213
N-methoxy-2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 89007598
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]hex-2-enoic acid?
The IUPAC name of 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid (CID 141200482) is 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid.
What is the SMILES notation for 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid?
The canonical SMILES for 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid is CCCC=C(C(=O)O)c1ccc(C(F)(F)F)nc1CCC.
What is the InChIKey of 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid?
The InChIKey is PTFKKKRUAHJUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-3-5-7-11(14(20)21)10-8-9-13(15(16,17)18)19-12(10)6-4-2/h7-9H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid?
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.32, 6 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]hex-2-enoic acid is sourced from PubChem (CID 141200482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).