prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate

C12H12F3N3O2 — CID 534193

IUPACprop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1cnc(N(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2/c1-4-5-20-11(19)17-8-6-9(12(13,14)15)10(16-7-8)18(2)3/h1,6-7H,5H2,2-3H3,(H,17,19)
InChIKeyKWLSAQAXNCXSEB-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.35
Rot. Bonds3

About prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate

prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 534193) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID534193
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Nameprop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1cnc(N(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2/c1-4-5-20-11(19)17-8-6-9(12(13,14)15)10(16-7-8)18(2)3/h1,6-7H,5H2,2-3H3,(H,17,19)
InChIKeyKWLSAQAXNCXSEB-UHFFFAOYSA-N
XLogP2.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 534193) is prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate is C#CCOC(=O)Nc1cnc(N(C)C)c(C(F)(F)F)c1.
What is the InChIKey of prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is KWLSAQAXNCXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-4-5-20-11(19)17-8-6-9(12(13,14)15)10(16-7-8)18(2)3/h1,6-7H,5H2,2-3H3,(H,17,19).
What are the key properties of prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 287.24 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 534193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).