ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate

C12H13F6N3O2 — CID 2264266

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1ccc(C)cn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O2/c1-3-23-9(22)21-10(11(13,14)15,12(16,17)18)20-8-5-4-7(2)6-19-8/h4-6H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFOGMQGIUJYSCDR-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.37
Rot. Bonds4

About ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate

ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate (PubChem CID 2264266) has the molecular formula C12H13F6N3O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate
PubChem CID2264266
Molecular FormulaC12H13F6N3O2
Molecular Weight345.24 g/mol
Exact Mass345.09
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1ccc(C)cn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O2/c1-3-23-9(22)21-10(11(13,14)15,12(16,17)18)20-8-5-4-7(2)6-19-8/h4-6H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFOGMQGIUJYSCDR-UHFFFAOYSA-N
XLogP3.37
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate (CID 2264266) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate is CCOC(=O)NC(Nc1ccc(C)cn1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate?
The InChIKey is FOGMQGIUJYSCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O2/c1-3-23-9(22)21-10(11(13,14)15,12(16,17)18)20-8-5-4-7(2)6-19-8/h4-6H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate has a molecular weight of 345.24 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-pyridinyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 2264266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).