2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C13H24F3N3O2 — CID 103370103

IUPAC2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC1(CC)CC(NCC(C(N)=NO)C(F)(F)F)CCO1
InChIInChI=1S/C13H24F3N3O2/c1-3-12(4-2)7-9(5-6-21-12)18-8-10(11(17)19-20)13(14,15)16/h9-10,18,20H,3-8H2,1-2H3,(H2,17,19)
InChIKeyIDNUWDXFNMHUAY-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.24
Rot. Bonds6

About 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370103) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370103
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC1(CC)CC(NCC(C(N)=NO)C(F)(F)F)CCO1
InChIInChI=1S/C13H24F3N3O2/c1-3-12(4-2)7-9(5-6-21-12)18-8-10(11(17)19-20)13(14,15)16/h9-10,18,20H,3-8H2,1-2H3,(H2,17,19)
InChIKeyIDNUWDXFNMHUAY-UHFFFAOYSA-N
XLogP2.24
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.24
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-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370102
3,3,3-trifluoro-N'-hydroxy-2-[[(2-methyloxan-4-yl)amino]methyl]propanimidamide
CID 105754972
3,3,3-trifluoro-N'-hydroxy-2-[[2-(oxan-2-yl)ethylamino]methyl]propanimidamide
CID 105999500
3-[ethyl(1-oxaspiro[5.5]undecan-4-yl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 79902203
N'-hydroxy-3-[2-methylpropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide
CID 79902213
3-[ethyl(6-oxaspiro[4.5]decan-9-yl)amino]-N'-hydroxypropanimidamide
CID 79905398
N'-hydroxy-3-[5-oxaspiro[3.5]nonan-8-yl(propan-2-yl)amino]propanimidamide
CID 79905399
3-[ethyl(1-oxaspiro[5.5]undecan-4-yl)amino]-N'-hydroxypropanimidamide
CID 79905469
N'-hydroxy-3-[methyl(5-oxaspiro[3.5]nonan-8-yl)amino]butanimidamide
CID 79905472
3-[ethyl(5-oxaspiro[3.5]nonan-8-yl)amino]-N'-hydroxypropanimidamide
CID 79905616
N'-hydroxy-3-[2-methylpropyl(5-oxaspiro[3.5]nonan-8-yl)amino]propanimidamide
CID 79905762
N'-hydroxy-3-[methyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide
CID 79905831

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370103) is 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCC1(CC)CC(NCC(C(N)=NO)C(F)(F)F)CCO1.
What is the InChIKey of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is IDNUWDXFNMHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-3-12(4-2)7-9(5-6-21-12)18-8-10(11(17)19-20)13(14,15)16/h9-10,18,20H,3-8H2,1-2H3,(H2,17,19).
What are the key properties of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 311.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).