3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide

C11H12F3N3O2 — CID 76939188

IUPAC3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide
SMILESNC(=NO)c1ccc(CNC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)5-9(18)16-6-7-1-3-8(4-2-7)10(15)17-19/h1-4,19H,5-6H2,(H2,15,17)(H,16,18)
InChIKeyIAIYEHHEZNUKAP-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.35
Rot. Bonds4

About 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide

3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide (PubChem CID 76939188) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide
PubChem CID76939188
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide
SMILESNC(=NO)c1ccc(CNC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)5-9(18)16-6-7-1-3-8(4-2-7)10(15)17-19/h1-4,19H,5-6H2,(H2,15,17)(H,16,18)
InChIKeyIAIYEHHEZNUKAP-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide (CID 76939188) is 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide is NC(=NO)c1ccc(CNC(=O)CC(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide?
The InChIKey is IAIYEHHEZNUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)5-9(18)16-6-7-1-3-8(4-2-7)10(15)17-19/h1-4,19H,5-6H2,(H2,15,17)(H,16,18).
What are the key properties of 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide?
3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide has a molecular weight of 275.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanamide is sourced from PubChem (CID 76939188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).