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

C11H20F3N3O2 — CID 76923913

IUPAC2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(C(=O)N(CCC)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C11H20F3N3O2/c1-3-5-8(9(15)16-19)10(18)17(6-4-2)7-11(12,13)14/h8,19H,3-7H2,1-2H3,(H2,15,16)
InChIKeyDOMDNTITUYHFCH-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.95
Rot. Bonds7

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

2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 76923913) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID76923913
Molecular FormulaC11H20F3N3O2
Molecular Weight283.29 g/mol
Exact Mass283.15
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCCC(C(=O)N(CCC)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C11H20F3N3O2/c1-3-5-8(9(15)16-19)10(18)17(6-4-2)7-11(12,13)14/h8,19H,3-7H2,1-2H3,(H2,15,16)
InChIKeyDOMDNTITUYHFCH-UHFFFAOYSA-N
XLogP1.95
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.95
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)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide (CID 76923913) is 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide is CCCC(C(=O)N(CCC)CC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is DOMDNTITUYHFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-3-5-8(9(15)16-19)10(18)17(6-4-2)7-11(12,13)14/h8,19H,3-7H2,1-2H3,(H2,15,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 283.29 g/mol, XLogP of 1.95, 7 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)pentanamide is sourced from PubChem (CID 76923913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).