2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C9H13F2NO2 — CID 121451627

IUPAC2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C9H13F2NO2/c1-7-2-4-12(5-3-7)9(13)14-6-8(10)11/h2,8H,3-6H2,1H3
InChIKeyUMCLJOKCCRIYSV-UHFFFAOYSA-N
MW205.20 g/mol
LogP2.04
Rot. Bonds2

About 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121451627) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID121451627
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C9H13F2NO2/c1-7-2-4-12(5-3-7)9(13)14-6-8(10)11/h2,8H,3-6H2,1H3
InChIKeyUMCLJOKCCRIYSV-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121451627) is 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OCC(F)F)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UMCLJOKCCRIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-7-2-4-12(5-3-7)9(13)14-6-8(10)11/h2,8H,3-6H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 205.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121451627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).