methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate

C30H24F9N3O6 — CID 139183019

IUPACmethyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C=C/C(F)(F)F)c1.COC(=O)c1cncc(/C=C/C(F)(F)F)c1.COC(=O)c1cncc(/C=C/C(F)(F)F)c1
InChIInChI=1S/3C10H8F3NO2/c3*1-16-9(15)8-4-7(5-14-6-8)2-3-10(11,12)13/h3*2-6H,1H3/b3*3-2+
InChIKeyNZERSVCCJNWHKD-FDRFSGEISA-N
MW693.52 g/mol
LogP7.33
Rot. Bonds6

About methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate

methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate (PubChem CID 139183019) has the molecular formula C30H24F9N3O6 and a molecular weight of 693.52 g/mol. Its IUPAC name is methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate
PubChem CID139183019
Molecular FormulaC30H24F9N3O6
Molecular Weight693.52 g/mol
Exact Mass693.15
IUPAC Namemethyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C=C/C(F)(F)F)c1.COC(=O)c1cncc(/C=C/C(F)(F)F)c1.COC(=O)c1cncc(/C=C/C(F)(F)F)c1
InChIInChI=1S/3C10H8F3NO2/c3*1-16-9(15)8-4-7(5-14-6-8)2-3-10(11,12)13/h3*2-6H,1H3/b3*3-2+
InChIKeyNZERSVCCJNWHKD-FDRFSGEISA-N
XLogP7.33
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.52
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate (CID 139183019) is methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate is COC(=O)c1cncc(/C=C/C(F)(F)F)c1.COC(=O)c1cncc(/C=C/C(F)(F)F)c1.COC(=O)c1cncc(/C=C/C(F)(F)F)c1.
What is the InChIKey of methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate?
The InChIKey is NZERSVCCJNWHKD-FDRFSGEISA-N. The full InChI is InChI=1S/3C10H8F3NO2/c3*1-16-9(15)8-4-7(5-14-6-8)2-3-10(11,12)13/h3*2-6H,1H3/b3*3-2+.
What are the key properties of methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate?
methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate has a molecular weight of 693.52 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 139183019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).