methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate

C12H13BrF2N2O2 — CID 175640260

IUPACmethyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC(F)(F)CC2)ncc1Br
InChIInChI=1S/C12H13BrF2N2O2/c1-19-11(18)8-6-10(16-7-9(8)13)17-4-2-12(14,15)3-5-17/h6-7H,2-5H2,1H3
InChIKeyHDDHAOJQUATUGH-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.87
Rot. Bonds2

About methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate

methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate (PubChem CID 175640260) has the molecular formula C12H13BrF2N2O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate
PubChem CID175640260
Molecular FormulaC12H13BrF2N2O2
Molecular Weight335.15 g/mol
Exact Mass334.01
IUPAC Namemethyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC(F)(F)CC2)ncc1Br
InChIInChI=1S/C12H13BrF2N2O2/c1-19-11(18)8-6-10(16-7-9(8)13)17-4-2-12(14,15)3-5-17/h6-7H,2-5H2,1H3
InChIKeyHDDHAOJQUATUGH-UHFFFAOYSA-N
XLogP2.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate (CID 175640260) is methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate is COC(=O)c1cc(N2CCC(F)(F)CC2)ncc1Br.
What is the InChIKey of methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate?
The InChIKey is HDDHAOJQUATUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O2/c1-19-11(18)8-6-10(16-7-9(8)13)17-4-2-12(14,15)3-5-17/h6-7H,2-5H2,1H3.
What are the key properties of methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate?
methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate has a molecular weight of 335.15 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate is sourced from PubChem (CID 175640260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).