3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide

C13H18F3N3O2 — CID 103370243

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide
SMILESCC(CO)(NCC(/C(N)=N/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H18F3N3O2/c1-12(8-20,9-5-3-2-4-6-9)18-7-10(11(17)19-21)13(14,15)16/h2-6,10,18,20-21H,7-8H2,1H3,(H2,17,19)
InChIKeyLRJUZVDJZZESAM-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.41
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide (PubChem CID 103370243) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide
PubChem CID103370243
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide
SMILESCC(CO)(NCC(/C(N)=N/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H18F3N3O2/c1-12(8-20,9-5-3-2-4-6-9)18-7-10(11(17)19-21)13(14,15)16/h2-6,10,18,20-21H,7-8H2,1H3,(H2,17,19)
InChIKeyLRJUZVDJZZESAM-UHFFFAOYSA-N
XLogP1.41
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.41
H-Bond Donors ≤ 54
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'}

Analyze 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide with MolForge

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Related Compounds

(2R)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)hexan-1-ol
CID 122585267
(2R)-3,3,3-trifluoro-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methylpropan-1-ol
CID 16083866
(2R)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methyl-2-(trifluoromethyl)pentan-1-ol
CID 134946057
(2R)-2-((S)-1-aminomethyl-2,2,2-trifluoro-1-methyl-ethylamino)-2-phenyl-ethanol
CID 16083878
2-[[(2S)-3-amino-1,1,1-trifluoro-2-methylpropan-2-yl]amino]-2-phenylethanol
CID 66847542
2-[(3-Amino-1,1,1-trifluoro-2-methylpropan-2-yl)amino]-2-phenylethanol
CID 73236150
2-[(3-Amino-1,1-difluoro-2-methylpropan-2-yl)amino]-2-phenylethanol
CID 118326809
2-[[(2R)-3-amino-1,1,1-trifluoro-2-methylpropan-2-yl]amino]-2-phenylethanol
CID 118962874
2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)hexan-1-ol
CID 122585269
2-[(1,1-Difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol
CID 123535417
2-Phenyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanol
CID 129034293
(2R)-2-[(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl)amino]-2-phenylethanol
CID 138525930

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide (CID 103370243) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide is CC(CO)(NCC(/C(N)=N/O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide?
The InChIKey is LRJUZVDJZZESAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(8-20,9-5-3-2-4-6-9)18-7-10(11(17)19-21)13(14,15)16/h2-6,10,18,20-21H,7-8H2,1H3,(H2,17,19).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide has a molecular weight of 305.30 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103370243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).