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

C13H18F3N3O2 — CID 103369713

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide
SMILESN/C(=N/O)C(CNC(CO)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)11(12(17)19-21)7-18-10(8-20)6-9-4-2-1-3-5-9/h1-5,10-11,18,20-21H,6-8H2,(H2,17,19)
InChIKeyGRYRFAHXXFNOAH-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.10
Rot. Bonds7

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

3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide (PubChem CID 103369713) 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-3-phenylpropan-2-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide
PubChem CID103369713
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide
SMILESN/C(=N/O)C(CNC(CO)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)11(12(17)19-21)7-18-10(8-20)6-9-4-2-1-3-5-9/h1-5,10-11,18,20-21H,6-8H2,(H2,17,19)
InChIKeyGRYRFAHXXFNOAH-UHFFFAOYSA-N
XLogP1.10
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.10
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'}

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Related Compounds

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(3-methylbutylamino)butan-2-ol
CID 68606872
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-methylpropylamino)butan-2-ol
CID 68608405
(2R,3S)-3-amino-4-phenyl-1-(3,3,3-trifluoropropylamino)butan-2-ol
CID 69145849
(2R,3S)-3-amino-4-phenyl-1-(2,2,2-trifluoroethylamino)butan-2-ol
CID 69146582
(2R,3S)-3-amino-1-(3-fluoropropylamino)-4-phenylbutan-2-ol
CID 69147951
(2R,3S)-3-amino-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)ethylamino]butan-2-ol
CID 69148012
(2R,3S)-3-amino-1-[(4,4-difluorocyclohexyl)amino]-4-phenylbutan-2-ol
CID 69148039
(2R,3S)-3-amino-1-[[3-fluoro-3-(3-fluoropropylamino)propyl]amino]-4-phenylbutan-2-ol
CID 69436223
(2R,3S)-3-amino-1-(2-fluoroethylamino)-4-phenylbutan-2-ol
CID 87714352
(2R,3S)-3-amino-1-(2,2-difluoroethylamino)-4-phenylbutan-2-ol
CID 87714456
(2R,3S)-3-amino-1-(2,2,3,3,3-pentafluoropropylamino)-4-phenylbutan-2-ol
CID 87714756
(2R,3S)-3-amino-1-(2,2,3,3,4,4,4-heptafluorobutylamino)-4-phenylbutan-2-ol
CID 87797281

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide (CID 103369713) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide is N/C(=N/O)C(CNC(CO)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide?
The InChIKey is GRYRFAHXXFNOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)11(12(17)19-21)7-18-10(8-20)6-9-4-2-1-3-5-9/h1-5,10-11,18,20-21H,6-8H2,(H2,17,19).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide has a molecular weight of 305.30 g/mol, XLogP of 1.10, 7 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-3-phenylpropan-2-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).