2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide

C10H18F3N3O3 — CID 114293009

IUPAC2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCCC(C)(C(=O)NCCOCC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O3/c1-3-9(2,7(14)16-18)8(17)15-4-5-19-6-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMPBMMPQRYNVCAX-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.84
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (PubChem CID 114293009) has the molecular formula C10H18F3N3O3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
PubChem CID114293009
Molecular FormulaC10H18F3N3O3
Molecular Weight285.27 g/mol
Exact Mass285.13
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCCC(C)(C(=O)NCCOCC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O3/c1-3-9(2,7(14)16-18)8(17)15-4-5-19-6-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMPBMMPQRYNVCAX-UHFFFAOYSA-N
XLogP0.84
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (CID 114293009) is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is CCC(C)(C(=O)NCCOCC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The InChIKey is MPBMMPQRYNVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O3/c1-3-9(2,7(14)16-18)8(17)15-4-5-19-6-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide has a molecular weight of 285.27 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is sourced from PubChem (CID 114293009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).