3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide

C9H18F3N3O2 — CID 54992458

IUPAC3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCCN(CCOCC(F)(F)F)CC/C(N)=N/O
InChIInChI=1S/C9H18F3N3O2/c1-2-15(4-3-8(13)14-16)5-6-17-7-9(10,11)12/h16H,2-7H2,1H3,(H2,13,14)
InChIKeyDRQGGZHQBAEUNZ-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.02
Rot. Bonds8

About 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide

3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide (PubChem CID 54992458) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide
PubChem CID54992458
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCCN(CCOCC(F)(F)F)CC/C(N)=N/O
InChIInChI=1S/C9H18F3N3O2/c1-2-15(4-3-8(13)14-16)5-6-17-7-9(10,11)12/h16H,2-7H2,1H3,(H2,13,14)
InChIKeyDRQGGZHQBAEUNZ-UHFFFAOYSA-N
XLogP1.02
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N'-hydroxy-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 54961975
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987483
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987484
3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanimidamide
CID 54988219
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54991981
N'-hydroxy-2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 54991982
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-N'-hydroxypropanimidamide
CID 54992505
3-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54996526
3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide
CID 54997582
N'-hydroxy-3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54997863
N'-hydroxy-3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 54997958
3-[2-Methoxyethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 55170948

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide (CID 54992458) is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide is CCN(CCOCC(F)(F)F)CC/C(N)=N/O.
What is the InChIKey of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The InChIKey is DRQGGZHQBAEUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-2-15(4-3-8(13)14-16)5-6-17-7-9(10,11)12/h16H,2-7H2,1H3,(H2,13,14).
What are the key properties of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide has a molecular weight of 257.26 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54992458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).