2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide

C10H18F3N3O2 — CID 76923912

IUPAC2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)C(CC)C(N)=NO
InChIInChI=1S/C10H18F3N3O2/c1-3-5-16(6-10(11,12)13)9(17)7(4-2)8(14)15-18/h7,18H,3-6H2,1-2H3,(H2,14,15)
InChIKeyRLTXXXTXFBTYAN-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.56
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76923912) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76923912
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)C(CC)C(N)=NO
InChIInChI=1S/C10H18F3N3O2/c1-3-5-16(6-10(11,12)13)9(17)7(4-2)8(14)15-18/h7,18H,3-6H2,1-2H3,(H2,14,15)
InChIKeyRLTXXXTXFBTYAN-UHFFFAOYSA-N
XLogP1.56
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.56
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-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (CID 76923912) is 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is CCCN(CC(F)(F)F)C(=O)C(CC)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is RLTXXXTXFBTYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-3-5-16(6-10(11,12)13)9(17)7(4-2)8(14)15-18/h7,18H,3-6H2,1-2H3,(H2,14,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 269.27 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76923912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).