2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H13F6N3O — CID 103369357

IUPAC2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCN(CC(C(N)=NO)C(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H13F6N3O/c1-2-17(4-7(9,10)11)3-5(6(15)16-18)8(12,13)14/h5,18H,2-4H2,1H3,(H2,15,16)
InChIKeyXLWFWOSTIBGHAY-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.80
Rot. Bonds5

About 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369357) has the molecular formula C8H13F6N3O and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369357
Molecular FormulaC8H13F6N3O
Molecular Weight281.20 g/mol
Exact Mass281.10
IUPAC Name2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCN(CC(C(N)=NO)C(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H13F6N3O/c1-2-17(4-7(9,10)11)3-5(6(15)16-18)8(12,13)14/h5,18H,2-4H2,1H3,(H2,15,16)
InChIKeyXLWFWOSTIBGHAY-UHFFFAOYSA-N
XLogP1.80
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369357) is 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCN(CC(C(N)=NO)C(F)(F)F)CC(F)(F)F.
What is the InChIKey of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is XLWFWOSTIBGHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F6N3O/c1-2-17(4-7(9,10)11)3-5(6(15)16-18)8(12,13)14/h5,18H,2-4H2,1H3,(H2,15,16).
What are the key properties of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 281.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).