methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate

C11H6F9NO2 — CID 118415347

IUPACmethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F9NO2/c1-23-7(22)6-5(3-2-4-21-6)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-4H,1H3
InChIKeyCACSSHUWHPBPEL-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.79
Rot. Bonds4

About methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate

methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate (PubChem CID 118415347) has the molecular formula C11H6F9NO2 and a molecular weight of 355.16 g/mol. Its IUPAC name is methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate
PubChem CID118415347
Molecular FormulaC11H6F9NO2
Molecular Weight355.16 g/mol
Exact Mass355.03
IUPAC Namemethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F9NO2/c1-23-7(22)6-5(3-2-4-21-6)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-4H,1H3
InChIKeyCACSSHUWHPBPEL-UHFFFAOYSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate
CID 67983885
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
methyl 3-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 141441800
N-methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 171925814
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 162621627
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-3-amine
CID 152512709

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate (CID 118415347) is methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate is COC(=O)c1ncccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate?
The InChIKey is CACSSHUWHPBPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F9NO2/c1-23-7(22)6-5(3-2-4-21-6)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-4H,1H3.
What are the key properties of methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate?
methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate has a molecular weight of 355.16 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate is sourced from PubChem (CID 118415347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).