2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C13H27F3N4O — CID 103370261

IUPAC2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCN(CC)CCCN(CC)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C13H27F3N4O/c1-4-19(5-2)8-7-9-20(6-3)10-11(12(17)18-21)13(14,15)16/h11,21H,4-10H2,1-3H3,(H2,17,18)
InChIKeyPZEXNGNAXUGIMF-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.97
Rot. Bonds10

About 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370261) has the molecular formula C13H27F3N4O and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370261
Molecular FormulaC13H27F3N4O
Molecular Weight312.38 g/mol
Exact Mass312.21
IUPAC Name2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCN(CC)CCCN(CC)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C13H27F3N4O/c1-4-19(5-2)8-7-9-20(6-3)10-11(12(17)18-21)13(14,15)16/h11,21H,4-10H2,1-3H3,(H2,17,18)
InChIKeyPZEXNGNAXUGIMF-UHFFFAOYSA-N
XLogP1.97
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

N'-hydroxy-3-[methyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 43186225
N'-hydroxy-5-[propyl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 55011287
N'-hydroxy-2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 60890994
3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide
CID 60921497
N'-hydroxy-5-[methyl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 61524362
3-[2,2-Difluoroethyl(ethyl)amino]-2-methylpropanimidamide
CID 61577218
3-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methylpropanimidamide
CID 61577345
2-Methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 61604560
3-[2,2-Difluoroethyl(2-methylpropyl)amino]propanimidamide
CID 61662511
3-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 61662757
3-[Ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide
CID 64565886
2-Methyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanimidamide
CID 64566088

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370261) is 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCN(CC)CCCN(CC)CC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is PZEXNGNAXUGIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4O/c1-4-19(5-2)8-7-9-20(6-3)10-11(12(17)18-21)13(14,15)16/h11,21H,4-10H2,1-3H3,(H2,17,18).
What are the key properties of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 312.38 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).