[1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid

C13H13F3N2O4 — CID 155059150

IUPAC[1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid
SMILESC=CCOc1cc(C(F)(F)F)cc(C(=O)C(C)NC(=O)O)n1
InChIInChI=1S/C13H13F3N2O4/c1-3-4-22-10-6-8(13(14,15)16)5-9(18-10)11(19)7(2)17-12(20)21/h3,5-7,17H,1,4H2,2H3,(H,20,21)
InChIKeyAYQUWHBUBZMNQW-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.50
Rot. Bonds6

About [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid

[1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid (PubChem CID 155059150) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid
PubChem CID155059150
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name[1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid
SMILESC=CCOc1cc(C(F)(F)F)cc(C(=O)C(C)NC(=O)O)n1
InChIInChI=1S/C13H13F3N2O4/c1-3-4-22-10-6-8(13(14,15)16)5-9(18-10)11(19)7(2)17-12(20)21/h3,5-7,17H,1,4H2,2H3,(H,20,21)
InChIKeyAYQUWHBUBZMNQW-UHFFFAOYSA-N
XLogP2.50
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid (CID 155059150) is [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid is C=CCOc1cc(C(F)(F)F)cc(C(=O)C(C)NC(=O)O)n1.
What is the InChIKey of [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
The InChIKey is AYQUWHBUBZMNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-3-4-22-10-6-8(13(14,15)16)5-9(18-10)11(19)7(2)17-12(20)21/h3,5-7,17H,1,4H2,2H3,(H,20,21).
What are the key properties of [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
[1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid has a molecular weight of 318.25 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 155059150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).