methyl 3-(difluoromethyl)pyridine-4-carboxylate

C8H7F2NO2 — CID 97181389

IUPACmethyl 3-(difluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(F)F
InChIInChI=1S/C8H7F2NO2/c1-13-8(12)5-2-3-11-4-6(5)7(9)10/h2-4,7H,1H3
InChIKeyJGYDLJMVQUVKIA-UHFFFAOYSA-N
MW187.15 g/mol
LogP1.81
Rot. Bonds2

About methyl 3-(difluoromethyl)pyridine-4-carboxylate

methyl 3-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 97181389) has the molecular formula C8H7F2NO2 and a molecular weight of 187.15 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)pyridine-4-carboxylate
PubChem CID97181389
Molecular FormulaC8H7F2NO2
Molecular Weight187.15 g/mol
Exact Mass187.04
IUPAC Namemethyl 3-(difluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(F)F
InChIInChI=1S/C8H7F2NO2/c1-13-8(12)5-2-3-11-4-6(5)7(9)10/h2-4,7H,1H3
InChIKeyJGYDLJMVQUVKIA-UHFFFAOYSA-N
XLogP1.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-(difluoromethyl)pyridine-4-carboxylate (CID 97181389) is methyl 3-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(difluoromethyl)pyridine-4-carboxylate is COC(=O)c1ccncc1C(F)F.
What is the InChIKey of methyl 3-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is JGYDLJMVQUVKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2/c1-13-8(12)5-2-3-11-4-6(5)7(9)10/h2-4,7H,1H3.
What are the key properties of methyl 3-(difluoromethyl)pyridine-4-carboxylate?
methyl 3-(difluoromethyl)pyridine-4-carboxylate has a molecular weight of 187.15 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 97181389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).