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

C8H14F3N3O2 — CID 76924898

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H14F3N3O2/c1-4(2)5(6(12)14-16)7(15)13-3-8(9,10)11/h4-5,16H,3H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyCLFARYPULOPSGS-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.68
Rot. Bonds4

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

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76924898) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76924898
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H14F3N3O2/c1-4(2)5(6(12)14-16)7(15)13-3-8(9,10)11/h4-5,16H,3H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyCLFARYPULOPSGS-UHFFFAOYSA-N
XLogP0.68
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.68
H-Bond Donors ≤ 53
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'}

Analyze 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
N-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
CID 113287774
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77055856
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
N-(cyclopentylmethyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925494
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76926837
2-(N'-hydroxycarbamimidoyl)-N-[3-(methanesulfonamido)propyl]-3-methylbutanamide
CID 106341703
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
CID 63831085
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
CID 76925756
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 76924898) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(C(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is CLFARYPULOPSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-4(2)5(6(12)14-16)7(15)13-3-8(9,10)11/h4-5,16H,3H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 241.21 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76924898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).