methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate

C9H6F5NO2 — CID 99728623

IUPACmethyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H6F5NO2/c1-17-7(16)5-3-2-4-6(15-5)8(10,11)9(12,13)14/h2-4H,1H3
InChIKeyYITPQEHOHMDEBU-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.52
Rot. Bonds2

About methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate

methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate (PubChem CID 99728623) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate
PubChem CID99728623
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Namemethyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H6F5NO2/c1-17-7(16)5-3-2-4-6(15-5)8(10,11)9(12,13)14/h2-4H,1H3
InChIKeyYITPQEHOHMDEBU-UHFFFAOYSA-N
XLogP2.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Pyridinedicarboxylic acid
CID 10367
6-Methylpyridine-2-carboxylic acid
CID 70282
Diethyl dipicolinate
CID 254510
Ethyl 2-pyridinecarboxylate
CID 17307
2-Carbomethoxypyridine
CID 75569
6-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 4019172
Dibutyl pyridine-2,6-dicarboxylate
CID 96561
Dimethyl pyridine-2,6-carboxylate
CID 79549
2,6-Dimethyl 4-chloropyridine-2,6-dicarboxylate
CID 237845
Methyl 6-chloropicolinate
CID 242723
Butyl pyridine-2-carboxylate
CID 79285
Decyl pyridine-2-carboxylate
CID 219539

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate (CID 99728623) is methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate is COC(=O)c1cccc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate?
The InChIKey is YITPQEHOHMDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c1-17-7(16)5-3-2-4-6(15-5)8(10,11)9(12,13)14/h2-4H,1H3.
What are the key properties of methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate?
methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate has a molecular weight of 255.14 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate is sourced from PubChem (CID 99728623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).