4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide

C13H16F3N3O2 — CID 76912636

IUPAC4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCN(CC(F)(F)F)C(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H16F3N3O2/c1-2-7-19(8-13(14,15)16)12(20)10-5-3-9(4-6-10)11(17)18-21/h3-6,21H,2,7-8H2,1H3,(H2,17,18)
InChIKeyHACPKEJMUIFZRP-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.20
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide

4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 76912636) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID76912636
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCN(CC(F)(F)F)C(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H16F3N3O2/c1-2-7-19(8-13(14,15)16)12(20)10-5-3-9(4-6-10)11(17)18-21/h3-6,21H,2,7-8H2,1H3,(H2,17,18)
InChIKeyHACPKEJMUIFZRP-UHFFFAOYSA-N
XLogP2.20
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide (CID 76912636) is 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide is CCCN(CC(F)(F)F)C(=O)c1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is HACPKEJMUIFZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-7-19(8-13(14,15)16)12(20)10-5-3-9(4-6-10)11(17)18-21/h3-6,21H,2,7-8H2,1H3,(H2,17,18).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide?
4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 303.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 76912636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).