2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H22F3N3O2 — CID 103369342

IUPAC2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN(CCO)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c13-12(14,15)10(11(16)17-20)8-18(6-7-19)9-4-2-1-3-5-9/h9-10,19-20H,1-8H2,(H2,16,17)
InChIKeyRRBLSUGGSWLKOR-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.54
Rot. Bonds6

About 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369342) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369342
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN(CCO)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c13-12(14,15)10(11(16)17-20)8-18(6-7-19)9-4-2-1-3-5-9/h9-10,19-20H,1-8H2,(H2,16,17)
InChIKeyRRBLSUGGSWLKOR-UHFFFAOYSA-N
XLogP1.54
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
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

2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369278
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]propanimidamide
CID 103369285
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(propyl)amino]methyl]propanimidamide
CID 103369303
2-[[butyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369322
2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369339
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanimidamide
CID 103369341
2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369343
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxycyclohexyl)amino]methyl]propanimidamide
CID 103369700
3,3,3-trifluoro-N'-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanimidamide
CID 103370152
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanimidamide
CID 103370246
2-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370253
2-[[Cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370663

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369342) is 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CN(CCO)C1CCCCC1)C(F)(F)F.
What is the InChIKey of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is RRBLSUGGSWLKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c13-12(14,15)10(11(16)17-20)8-18(6-7-19)9-4-2-1-3-5-9/h9-10,19-20H,1-8H2,(H2,16,17).
What are the key properties of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 297.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).