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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Related Compounds

Ethyl Nicotinate
CID 69188
Niceritrol
CID 4476
Chromium nicotinate
CID 9909912
Butyl nicotinate
CID 81353
Niacin aluminum
CID 16098
Hepronicate
CID 3588
Nicotinic acid, pentyl ester
CID 348507
Propyl nicotinate
CID 24331
Methyl 5-methylpyridine-3-carboxylate
CID 256308
Methyl 5-fluoro-3-pyridinecarboxylate
CID 120247
Nicotinic anhydride
CID 85607
Dimethyl pyridine-3,5-dicarboxylate
CID 78339

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).