ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate

C12H13F6N3O2 — CID 2729331

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate
SMILESCCOC(=O)NC(NCc1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O2/c1-2-23-9(22)21-10(11(13,14)15,12(16,17)18)20-7-8-4-3-5-19-6-8/h3-6,20H,2,7H2,1H3,(H,21,22)
InChIKeyXTVMGTDHADUENN-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.74
Rot. Bonds5

About ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate

ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate (PubChem CID 2729331) 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-(pyridin-3-ylmethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate
PubChem CID2729331
Molecular FormulaC12H13F6N3O2
Molecular Weight345.24 g/mol
Exact Mass345.09
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate
SMILESCCOC(=O)NC(NCc1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O2/c1-2-23-9(22)21-10(11(13,14)15,12(16,17)18)20-7-8-4-3-5-19-6-8/h3-6,20H,2,7H2,1H3,(H,21,22)
InChIKeyXTVMGTDHADUENN-UHFFFAOYSA-N
XLogP2.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.74
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-(pyridin-3-ylmethylamino)propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate (CID 2729331) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate is CCOC(=O)NC(NCc1cccnc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate?
The InChIKey is XTVMGTDHADUENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O2/c1-2-23-9(22)21-10(11(13,14)15,12(16,17)18)20-7-8-4-3-5-19-6-8/h3-6,20H,2,7H2,1H3,(H,21,22).
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]carbamate has a molecular weight of 345.24 g/mol, XLogP of 2.74, 5 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-(pyridin-3-ylmethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 2729331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).