methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate

C12H13ClF2N2O2 — CID 172868881

IUPACmethyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H13ClF2N2O2/c1-19-11(18)8-7-16-10(13)6-9(8)17-4-2-12(14,15)3-5-17/h6-7H,2-5H2,1H3
InChIKeyONQJDLWHIPQQNM-UHFFFAOYSA-N
MW290.70 g/mol
LogP2.76
Rot. Bonds2

About methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate

methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate (PubChem CID 172868881) has the molecular formula C12H13ClF2N2O2 and a molecular weight of 290.70 g/mol. Its IUPAC name is methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate
PubChem CID172868881
Molecular FormulaC12H13ClF2N2O2
Molecular Weight290.70 g/mol
Exact Mass290.06
IUPAC Namemethyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H13ClF2N2O2/c1-19-11(18)8-7-16-10(13)6-9(8)17-4-2-12(14,15)3-5-17/h6-7H,2-5H2,1H3
InChIKeyONQJDLWHIPQQNM-UHFFFAOYSA-N
XLogP2.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate (CID 172868881) is methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate is COC(=O)c1cnc(Cl)cc1N1CCC(F)(F)CC1.
What is the InChIKey of methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate?
The InChIKey is ONQJDLWHIPQQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O2/c1-19-11(18)8-7-16-10(13)6-9(8)17-4-2-12(14,15)3-5-17/h6-7H,2-5H2,1H3.
What are the key properties of methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate?
methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate has a molecular weight of 290.70 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 172868881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).