2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C10H18F3N3O3 — CID 107482245

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(CCO)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O3/c1-6(2)7(8(14)15-19)9(18)16(3-4-17)5-10(11,12)13/h6-7,17,19H,3-5H2,1-2H3,(H2,14,15)
InChIKeyYCBHPDWPLAOXEX-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.39
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107482245) has the molecular formula C10H18F3N3O3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107482245
Molecular FormulaC10H18F3N3O3
Molecular Weight285.27 g/mol
Exact Mass285.13
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(CCO)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O3/c1-6(2)7(8(14)15-19)9(18)16(3-4-17)5-10(11,12)13/h6-7,17,19H,3-5H2,1-2H3,(H2,14,15)
InChIKeyYCBHPDWPLAOXEX-UHFFFAOYSA-N
XLogP0.39
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107482245) is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(C(=O)N(CCO)CC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YCBHPDWPLAOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O3/c1-6(2)7(8(14)15-19)9(18)16(3-4-17)5-10(11,12)13/h6-7,17,19H,3-5H2,1-2H3,(H2,14,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 285.27 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107482245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).