2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide

C11H12F3N3O2 — CID 76807685

IUPAC2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C11H12F3N3O2/c1-6(16-10(18)11(12,13)14)7-2-4-8(5-3-7)9(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyRCDNLPKUZCITAO-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.52
Rot. Bonds3

About 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide

2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide (PubChem CID 76807685) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide
PubChem CID76807685
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C11H12F3N3O2/c1-6(16-10(18)11(12,13)14)7-2-4-8(5-3-7)9(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyRCDNLPKUZCITAO-UHFFFAOYSA-N
XLogP1.52
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.52
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 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide (CID 76807685) is 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide is CC(NC(=O)C(F)(F)F)c1ccc(C(N)=NO)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide?
The InChIKey is RCDNLPKUZCITAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-6(16-10(18)11(12,13)14)7-2-4-8(5-3-7)9(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18).
What are the key properties of 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide has a molecular weight of 275.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 76807685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).