methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate

C11H11F2NO2 — CID 118062001

IUPACmethyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccnc2)CC(F)(F)C1
InChIInChI=1S/C11H11F2NO2/c1-16-9(15)10(6-11(12,13)7-10)8-3-2-4-14-5-8/h2-5H,6-7H2,1H3
InChIKeyCPMGFYAZDHPWSL-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.92
Rot. Bonds2

About methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate

methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate (PubChem CID 118062001) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate
PubChem CID118062001
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Namemethyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccnc2)CC(F)(F)C1
InChIInChI=1S/C11H11F2NO2/c1-16-9(15)10(6-11(12,13)7-10)8-3-2-4-14-5-8/h2-5H,6-7H2,1H3
InChIKeyCPMGFYAZDHPWSL-UHFFFAOYSA-N
XLogP1.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate (CID 118062001) is methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate is COC(=O)C1(c2cccnc2)CC(F)(F)C1.
What is the InChIKey of methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate?
The InChIKey is CPMGFYAZDHPWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-16-9(15)10(6-11(12,13)7-10)8-3-2-4-14-5-8/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate?
methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate has a molecular weight of 227.21 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 118062001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).