methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate

C9H5F3N2O2 — CID 134664321

IUPACmethyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(F)cc(C#N)nc1C(F)F
InChIInChI=1S/C9H5F3N2O2/c1-16-9(15)6-5(10)2-4(3-13)14-7(6)8(11)12/h2,8H,1H3
InChIKeyJBIOAXOZQQXJPS-UHFFFAOYSA-N
MW230.14 g/mol
LogP1.82
Rot. Bonds2

About methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate

methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate (PubChem CID 134664321) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
PubChem CID134664321
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Namemethyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(F)cc(C#N)nc1C(F)F
InChIInChI=1S/C9H5F3N2O2/c1-16-9(15)6-5(10)2-4(3-13)14-7(6)8(11)12/h2,8H,1H3
InChIKeyJBIOAXOZQQXJPS-UHFFFAOYSA-N
XLogP1.82
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(aminomethyl)-6-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 133107066
methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
CID 134664214
methyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130072026
methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 130077676
methyl 2-[6-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 134684522
methyl 2-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 130103649
methyl 2-[3-chloro-6-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684415
methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 133107578
methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134686496
methyl 6-cyano-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671057
6-cyano-2-(difluoromethyl)-3-methoxypyridine-4-carbonyl chloride
CID 134685892
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate (CID 134664321) is methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate is COC(=O)c1c(F)cc(C#N)nc1C(F)F.
What is the InChIKey of methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate?
The InChIKey is JBIOAXOZQQXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c1-16-9(15)6-5(10)2-4(3-13)14-7(6)8(11)12/h2,8H,1H3.
What are the key properties of methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate?
methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate has a molecular weight of 230.14 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate is sourced from PubChem (CID 134664321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).