5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide

C17H16F3N3O3 — CID 90293236

IUPAC5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide
SMILESN/C(=N\C(CO)c1ccncc1)c1cc(C2OCCO2)c(F)c(F)c1F
InChIInChI=1S/C17H16F3N3O3/c18-13-10(7-11(14(19)15(13)20)17-25-5-6-26-17)16(21)23-12(8-24)9-1-3-22-4-2-9/h1-4,7,12,17,24H,5-6,8H2,(H2,21,23)
InChIKeyYWKHVEWURFEJTM-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.98
Rot. Bonds5

About 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide

5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide (PubChem CID 90293236) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide
PubChem CID90293236
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide
SMILESN/C(=N\C(CO)c1ccncc1)c1cc(C2OCCO2)c(F)c(F)c1F
InChIInChI=1S/C17H16F3N3O3/c18-13-10(7-11(14(19)15(13)20)17-25-5-6-26-17)16(21)23-12(8-24)9-1-3-22-4-2-9/h1-4,7,12,17,24H,5-6,8H2,(H2,21,23)
InChIKeyYWKHVEWURFEJTM-UHFFFAOYSA-N
XLogP1.98
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide (CID 90293236) is 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide is N/C(=N\C(CO)c1ccncc1)c1cc(C2OCCO2)c(F)c(F)c1F.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide?
The InChIKey is YWKHVEWURFEJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-13-10(7-11(14(19)15(13)20)17-25-5-6-26-17)16(21)23-12(8-24)9-1-3-22-4-2-9/h1-4,7,12,17,24H,5-6,8H2,(H2,21,23).
What are the key properties of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide?
5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide has a molecular weight of 367.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide is sourced from PubChem (CID 90293236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).