3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide

C11H19F3N4O3 — CID 103370147

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide
SMILESNC(=NO)C(CNCCC(=O)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H19F3N4O3/c12-11(13,14)8(10(15)17-20)7-16-2-1-9(19)18-3-5-21-6-4-18/h8,16,20H,1-7H2,(H2,15,17)
InChIKeyCTIABMMEHRDQKH-UHFFFAOYSA-N
MW312.29 g/mol
LogP-0.25
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide (PubChem CID 103370147) has the molecular formula C11H19F3N4O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide
PubChem CID103370147
Molecular FormulaC11H19F3N4O3
Molecular Weight312.29 g/mol
Exact Mass312.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide
SMILESNC(=NO)C(CNCCC(=O)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H19F3N4O3/c12-11(13,14)8(10(15)17-20)7-16-2-1-9(19)18-3-5-21-6-4-18/h8,16,20H,1-7H2,(H2,15,17)
InChIKeyCTIABMMEHRDQKH-UHFFFAOYSA-N
XLogP-0.25
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide (CID 103370147) is 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide is NC(=NO)C(CNCCC(=O)N1CCOCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide?
The InChIKey is CTIABMMEHRDQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O3/c12-11(13,14)8(10(15)17-20)7-16-2-1-9(19)18-3-5-21-6-4-18/h8,16,20H,1-7H2,(H2,15,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide has a molecular weight of 312.29 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanimidamide is sourced from PubChem (CID 103370147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).