3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide

C8H11F3N4O2 — CID 106418420

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCc1ccno1)C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)6(7(12)15-16)4-13-3-5-1-2-14-17-5/h1-2,6,13,16H,3-4H2,(H2,12,15)
InChIKeyJRKTWPGRWSUSOX-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.69
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide (PubChem CID 106418420) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide
PubChem CID106418420
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCc1ccno1)C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)6(7(12)15-16)4-13-3-5-1-2-14-17-5/h1-2,6,13,16H,3-4H2,(H2,12,15)
InChIKeyJRKTWPGRWSUSOX-UHFFFAOYSA-N
XLogP0.69
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,2,2-trifluoro-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 104600349
2-[1,2-Oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258437
3,3,3-Trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylamino)propanoic acid
CID 79789409
N-(1,2-oxazol-5-ylmethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 103616141
2,2-difluoro-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 103829349
2-[1,2-Oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]ethanol
CID 103864934
1-(1,2-Oxazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 103951484
N-(1,2-oxazol-5-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 104600393
N-(1,2-oxazol-5-ylmethyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 104934265
1,1-difluoro-N-(1,2-oxazol-5-ylmethyl)propan-2-amine
CID 106414984
N-(1,2-oxazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 106415094
N-(1,2-oxazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 106415508

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide (CID 106418420) is 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide is NC(=NO)C(CNCc1ccno1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide?
The InChIKey is JRKTWPGRWSUSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)6(7(12)15-16)4-13-3-5-1-2-14-17-5/h1-2,6,13,16H,3-4H2,(H2,12,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide has a molecular weight of 252.20 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanimidamide is sourced from PubChem (CID 106418420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).