4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide

C11H12F3N3O2 — CID 63227647

IUPAC4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESN/C(=N/O)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)5-6-16-10(18)8-3-1-7(2-4-8)9(15)17-19/h1-4,19H,5-6H2,(H2,15,17)(H,16,18)
InChIKeyLEHQWSCSHSCAQS-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.46
Rot. Bonds4

About 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide

4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 63227647) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID63227647
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESN/C(=N/O)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)5-6-16-10(18)8-3-1-7(2-4-8)9(15)17-19/h1-4,19H,5-6H2,(H2,15,17)(H,16,18)
InChIKeyLEHQWSCSHSCAQS-UHFFFAOYSA-N
XLogP1.46
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.46
H-Bond Donors ≤ 53
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-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide (CID 63227647) is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide is N/C(=N/O)c1ccc(C(=O)NCCC(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is LEHQWSCSHSCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)5-6-16-10(18)8-3-1-7(2-4-8)9(15)17-19/h1-4,19H,5-6H2,(H2,15,17)(H,16,18).
What are the key properties of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide?
4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 275.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 63227647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).