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

C12H16F3N3O2 — CID 103369455

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide
SMILESN/C(=N/O)C(CNC(CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)9(11(16)18-20)6-17-10(7-19)8-4-2-1-3-5-8/h1-5,9-10,17,19-20H,6-7H2,(H2,16,18)
InChIKeyKLANVMCFBGRBRU-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.23
Rot. Bonds6

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

3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide (PubChem CID 103369455) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide
PubChem CID103369455
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide
SMILESN/C(=N/O)C(CNC(CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)9(11(16)18-20)6-17-10(7-19)8-4-2-1-3-5-8/h1-5,9-10,17,19-20H,6-7H2,(H2,16,18)
InChIKeyKLANVMCFBGRBRU-UHFFFAOYSA-N
XLogP1.23
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.23
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

3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
CID 103369723
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide
CID 103370036
3,3,3-trifluoro-N'-hydroxy-2-[(1-pyridin-2-ylethylamino)methyl]propanimidamide
CID 103369637
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
CID 103370044
2-[[1-(4-chlorophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369814
2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369828
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylanilino)methyl]propanimidamide
CID 103369562
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
CID 103369501
(2S)-2-[[2-(aminomethyl)-3-methylbutyl]amino]-2-phenylethanol
CID 114010183

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide (CID 103369455) is 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide is N/C(=N/O)C(CNC(CO)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide?
The InChIKey is KLANVMCFBGRBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)9(11(16)18-20)6-17-10(7-19)8-4-2-1-3-5-8/h1-5,9-10,17,19-20H,6-7H2,(H2,16,18).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide has a molecular weight of 291.27 g/mol, XLogP of 1.23, 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-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).