propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate

C9H7F4NO2 — CID 86709880

IUPACpropan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1nc(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F4NO2/c1-3(2)16-9(15)7-5(11)4(10)6(12)8(13)14-7/h3H,1-2H3
InChIKeyXDHYNPMDFIFHFL-UHFFFAOYSA-N
MW237.15 g/mol
LogP2.20
Rot. Bonds2

About propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate

propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate (PubChem CID 86709880) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate
PubChem CID86709880
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Namepropan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1nc(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F4NO2/c1-3(2)16-9(15)7-5(11)4(10)6(12)8(13)14-7/h3H,1-2H3
InChIKeyXDHYNPMDFIFHFL-UHFFFAOYSA-N
XLogP2.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate?
The IUPAC name of propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate (CID 86709880) is propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate is CC(C)OC(=O)c1nc(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate?
The InChIKey is XDHYNPMDFIFHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c1-3(2)16-9(15)7-5(11)4(10)6(12)8(13)14-7/h3H,1-2H3.
What are the key properties of propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate?
propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate has a molecular weight of 237.15 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,4,5,6-tetrafluoropyridine-2-carboxylate is sourced from PubChem (CID 86709880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).