methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C13H12F3NO2 — CID 68794491

IUPACmethyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESC=CCc1nc(C(F)(F)F)ccc1C=CC(=O)OC
InChIInChI=1S/C13H12F3NO2/c1-3-4-10-9(6-8-12(18)19-2)5-7-11(17-10)13(14,15)16/h3,5-8H,1,4H2,2H3
InChIKeyMMLMSWIXMNVPEN-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.02
Rot. Bonds4

About methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 68794491) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID68794491
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Namemethyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESC=CCc1nc(C(F)(F)F)ccc1C=CC(=O)OC
InChIInChI=1S/C13H12F3NO2/c1-3-4-10-9(6-8-12(18)19-2)5-7-11(17-10)13(14,15)16/h3,5-8H,1,4H2,2H3
InChIKeyMMLMSWIXMNVPEN-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-3-[2-(3-methoxypropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784306
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene
CID 143617676
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68782555
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 68794491) is methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is C=CCc1nc(C(F)(F)F)ccc1C=CC(=O)OC.
What is the InChIKey of methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is MMLMSWIXMNVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-3-4-10-9(6-8-12(18)19-2)5-7-11(17-10)13(14,15)16/h3,5-8H,1,4H2,2H3.
What are the key properties of methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 271.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 68794491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).