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

C9H13F2NO2 — CID 118500404

IUPAC1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(F)F)CC1
InChIInChI=1S/C9H13F2NO2/c1-7-3-5-12(6-4-7)8(13)14-9(2,10)11/h3H,4-6H2,1-2H3
InChIKeyXTQXJXBKYGCKFG-UHFFFAOYSA-N
MW205.20 g/mol
LogP2.39
Rot. Bonds1

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

1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118500404) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118500404
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(F)F)CC1
InChIInChI=1S/C9H13F2NO2/c1-7-3-5-12(6-4-7)8(13)14-9(2,10)11/h3H,4-6H2,1-2H3
InChIKeyXTQXJXBKYGCKFG-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 52.39
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 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118500404) is 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OC(C)(F)F)CC1.
What is the InChIKey of 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XTQXJXBKYGCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-7-3-5-12(6-4-7)8(13)14-9(2,10)11/h3H,4-6H2,1-2H3.
What are the key properties of 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 205.20 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118500404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).