N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide

C10H18F3N3O3 — CID 103211502

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCCC(CC)(NC(=O)COCC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O3/c1-3-9(4-2,8(14)16-18)15-7(17)5-19-6-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyIGZVRBRNCSUKLE-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.99
Rot. Bonds7

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103211502) has the molecular formula C10H18F3N3O3 and a molecular weight of 285.27 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103211502
Molecular FormulaC10H18F3N3O3
Molecular Weight285.27 g/mol
Exact Mass285.13
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCCC(CC)(NC(=O)COCC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O3/c1-3-9(4-2,8(14)16-18)15-7(17)5-19-6-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyIGZVRBRNCSUKLE-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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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Related Compounds

3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide
CID 103211501
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103211503
N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211509
N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211515
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211519
N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211523
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211525
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 113788730
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 113788731
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide
CID 61278178
N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-2-methoxyacetamide
CID 61278382
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-2-methoxyacetamide
CID 61278794

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103211502) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide is CCC(CC)(NC(=O)COCC(F)(F)F)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is IGZVRBRNCSUKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O3/c1-3-9(4-2,8(14)16-18)15-7(17)5-19-6-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 285.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103211502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).