2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H16F3N3O — CID 103369475

IUPAC2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-3-5(2)13-4-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14)
InChIKeyLDYKAUDYCXJQAG-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.30
Rot. Bonds5

About 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369475) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369475
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-3-5(2)13-4-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14)
InChIKeyLDYKAUDYCXJQAG-UHFFFAOYSA-N
XLogP1.30
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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': '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-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369475) is 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCC(C)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is LDYKAUDYCXJQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-3-5(2)13-4-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 227.23 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).