5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide

C12H11F3N4O2 — CID 146507973

IUPAC5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide
SMILESN#Cc1ccc(O)c(C(=O)N/C(N)=N/CCC(F)(F)F)c1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)3-4-18-11(17)19-10(21)8-5-7(6-16)1-2-9(8)20/h1-2,5,20H,3-4H2,(H3,17,18,19,21)
InChIKeyKMGGUYIUCKHYPX-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.26
Rot. Bonds3

About 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide

5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide (PubChem CID 146507973) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide
PubChem CID146507973
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide
SMILESN#Cc1ccc(O)c(C(=O)N/C(N)=N/CCC(F)(F)F)c1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)3-4-18-11(17)19-10(21)8-5-7(6-16)1-2-9(8)20/h1-2,5,20H,3-4H2,(H3,17,18,19,21)
InChIKeyKMGGUYIUCKHYPX-UHFFFAOYSA-N
XLogP1.26
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide?
The IUPAC name of 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide (CID 146507973) is 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide.
What is the SMILES notation for 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide?
The canonical SMILES for 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide is N#Cc1ccc(O)c(C(=O)N/C(N)=N/CCC(F)(F)F)c1.
What is the InChIKey of 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide?
The InChIKey is KMGGUYIUCKHYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)3-4-18-11(17)19-10(21)8-5-7(6-16)1-2-9(8)20/h1-2,5,20H,3-4H2,(H3,17,18,19,21).
What are the key properties of 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide?
5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide has a molecular weight of 300.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide is sourced from PubChem (CID 146507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).