2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide

C9H16F3N3O — CID 76915606

IUPAC2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H16F3N3O/c1-2-7(8(13)14-16)15(6-3-4-6)5-9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyMNFGFCPGFXLIAT-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.54
Rot. Bonds5

About 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide

2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide (PubChem CID 76915606) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide
PubChem CID76915606
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H16F3N3O/c1-2-7(8(13)14-16)15(6-3-4-6)5-9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyMNFGFCPGFXLIAT-UHFFFAOYSA-N
XLogP1.54
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.54
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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide (CID 76915606) is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide is CCC(C(N)=NO)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is MNFGFCPGFXLIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-2-7(8(13)14-16)15(6-3-4-6)5-9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14).
What are the key properties of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 239.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 76915606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).