3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide

C12H22F3N3O2 — CID 103369938

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide
SMILESNC(=NO)C(CNCC1CCCCC1CO)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c13-12(14,15)10(11(16)18-20)6-17-5-8-3-1-2-4-9(8)7-19/h8-10,17,19-20H,1-7H2,(H2,16,18)
InChIKeyBZNVEVKEPDEWJK-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.30
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide (PubChem CID 103369938) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide
PubChem CID103369938
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide
SMILESNC(=NO)C(CNCC1CCCCC1CO)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c13-12(14,15)10(11(16)18-20)6-17-5-8-3-1-2-4-9(8)7-19/h8-10,17,19-20H,1-7H2,(H2,16,18)
InChIKeyBZNVEVKEPDEWJK-UHFFFAOYSA-N
XLogP1.30
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.30
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-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]propanimidamide
CID 103369687
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 103369897
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]propanimidamide
CID 103369937
3,3,3-trifluoro-N'-hydroxy-2-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide
CID 103370118
3,3,3-trifluoro-N'-hydroxy-2-[[2-(2-hydroxyethyl)pentylamino]methyl]propanimidamide
CID 106115548
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 106136353
3,3,3-trifluoro-N'-hydroxy-2-[[(4-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 106136379
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanimidamide
CID 106361742
N'-hydroxy-2-[[2-(hydroxymethyl)cyclohexyl]methylamino]ethanimidamide
CID 77104696
N'-hydroxy-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylbutanimidamide
CID 77104698
N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]propanimidamide
CID 77104699
N'-hydroxy-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide
CID 77104700

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide (CID 103369938) is 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide is NC(=NO)C(CNCC1CCCCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide?
The InChIKey is BZNVEVKEPDEWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c13-12(14,15)10(11(16)18-20)6-17-5-8-3-1-2-4-9(8)7-19/h8-10,17,19-20H,1-7H2,(H2,16,18).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide has a molecular weight of 297.32 g/mol, XLogP of 1.30, 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-(hydroxymethyl)cyclohexyl]methylamino]methyl]propanimidamide is sourced from PubChem (CID 103369938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).