2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H16F3N3O — CID 103369511

IUPAC2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-2-3-4-13-5-6(7(12)14-15)8(9,10)11/h6,13,15H,2-5H2,1H3,(H2,12,14)
InChIKeyLFDAFERCJCSRPV-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.30
Rot. Bonds6

About 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369511) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369511
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-2-3-4-13-5-6(7(12)14-15)8(9,10)11/h6,13,15H,2-5H2,1H3,(H2,12,14)
InChIKeyLFDAFERCJCSRPV-UHFFFAOYSA-N
XLogP1.30
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369511) is 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is LFDAFERCJCSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-2-3-4-13-5-6(7(12)14-15)8(9,10)11/h6,13,15H,2-5H2,1H3,(H2,12,14).
What are the key properties of 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 227.23 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).