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

C9H18F3N3O — CID 103369217

IUPAC2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCCCN(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-3-4-5-15(2)6-7(8(13)14-16)9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyKXMJWLNFMBZSCY-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.64
Rot. Bonds6

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

2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369217) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369217
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCCCN(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-3-4-5-15(2)6-7(8(13)14-16)9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyKXMJWLNFMBZSCY-UHFFFAOYSA-N
XLogP1.64
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.64
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-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369217) is 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCCCN(C)CC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is KXMJWLNFMBZSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-3-4-5-15(2)6-7(8(13)14-16)9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 241.26 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).