N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide

C9H18F3N3O2 — CID 63223935

IUPACN'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
SMILESCC(C/C(N)=N/O)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-7(5-8(13)14-16)15(2)3-4-17-6-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyVYCNRVMPPFZJRH-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.02
Rot. Bonds7

About N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide

N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide (PubChem CID 63223935) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
PubChem CID63223935
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC NameN'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
SMILESCC(C/C(N)=N/O)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-7(5-8(13)14-16)15(2)3-4-17-6-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyVYCNRVMPPFZJRH-UHFFFAOYSA-N
XLogP1.02
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54991981
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxypropanimidamide
CID 54992458
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
3-[cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-N'-hydroxypropanimidamide
CID 54997630
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
N'-hydroxy-3-[2-methoxyethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 55171522

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide (CID 63223935) is N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide is CC(C/C(N)=N/O)N(C)CCOCC(F)(F)F.
What is the InChIKey of N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
The InChIKey is VYCNRVMPPFZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-7(5-8(13)14-16)15(2)3-4-17-6-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide has a molecular weight of 257.26 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide is sourced from PubChem (CID 63223935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).