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

C9H16F3N3O2 — CID 76926837

IUPAC2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-5(2)6(7(13)14-17)8(16)15(3)4-9(10,11)12/h5-6,17H,4H2,1-3H3,(H2,13,14)
InChIKeyODYCDIZNVBMKAF-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.03
Rot. Bonds4

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

2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76926837) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76926837
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-5(2)6(7(13)14-17)8(16)15(3)4-9(10,11)12/h5-6,17H,4H2,1-3H3,(H2,13,14)
InChIKeyODYCDIZNVBMKAF-UHFFFAOYSA-N
XLogP1.03
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.03
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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Related Compounds

(2S)-2-amino-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146828
2-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylbutanamide
CID 104553323
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925668
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76924898
N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76926234
2-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbutanamide
CID 76926122
N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925096
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 76923800
N-cyclopropyl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925783
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 76923943
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)-N-pentan-3-ylbutanamide
CID 79491505
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211537

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide (CID 76926837) is 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(C(=O)N(C)CC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is ODYCDIZNVBMKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c1-5(2)6(7(13)14-17)8(16)15(3)4-9(10,11)12/h5-6,17H,4H2,1-3H3,(H2,13,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 255.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76926837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).