methyl 4-(difluoromethyl)pyridine-3-carboxylate

C8H7F2NO2 — CID 97181391

IUPACmethyl 4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1C(F)F
InChIInChI=1S/C8H7F2NO2/c1-13-8(12)6-4-11-3-2-5(6)7(9)10/h2-4,7H,1H3
InChIKeySFBWMLZTYSMUBO-UHFFFAOYSA-N
MW187.15 g/mol
LogP1.81
Rot. Bonds2

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

methyl 4-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 97181391) has the molecular formula C8H7F2NO2 and a molecular weight of 187.15 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)pyridine-3-carboxylate
PubChem CID97181391
Molecular FormulaC8H7F2NO2
Molecular Weight187.15 g/mol
Exact Mass187.04
IUPAC Namemethyl 4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1C(F)F
InChIInChI=1S/C8H7F2NO2/c1-13-8(12)6-4-11-3-2-5(6)7(9)10/h2-4,7H,1H3
InChIKeySFBWMLZTYSMUBO-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

Analyze methyl 4-(difluoromethyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)pyridine-3-carboxylate (CID 97181391) is methyl 4-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnccc1C(F)F.
What is the InChIKey of methyl 4-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is SFBWMLZTYSMUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2/c1-13-8(12)6-4-11-3-2-5(6)7(9)10/h2-4,7H,1H3.
What are the key properties of methyl 4-(difluoromethyl)pyridine-3-carboxylate?
methyl 4-(difluoromethyl)pyridine-3-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 4-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 97181391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).