2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide

C9H16F3N3O2 — CID 76926836

IUPAC2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-3-4-6(7(13)14-17)8(16)15(2)5-9(10,11)12/h6,17H,3-5H2,1-2H3,(H2,13,14)
InChIKeySDMAYOMLUOWAFH-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.17
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide

2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 76926836) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID76926836
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-3-4-6(7(13)14-17)8(16)15(2)5-9(10,11)12/h6,17H,3-5H2,1-2H3,(H2,13,14)
InChIKeySDMAYOMLUOWAFH-UHFFFAOYSA-N
XLogP1.17
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.17
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 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide (CID 76926836) is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide is CCCC(C(=O)N(C)CC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is SDMAYOMLUOWAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c1-3-4-6(7(13)14-17)8(16)15(2)5-9(10,11)12/h6,17H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 255.24 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 76926836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).