N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide

C9H14F3N3O2 — CID 54997498

IUPACN-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide
SMILESN/C(CCN(C(=O)CC(F)(F)F)C1CC1)=N/O
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)5-8(16)15(6-1-2-6)4-3-7(13)14-17/h6,17H,1-5H2,(H2,13,14)
InChIKeyGWRFJKKEMGEBLN-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.07
Rot. Bonds5

About N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide

N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide (PubChem CID 54997498) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide
PubChem CID54997498
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC NameN-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide
SMILESN/C(CCN(C(=O)CC(F)(F)F)C1CC1)=N/O
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)5-8(16)15(6-1-2-6)4-3-7(13)14-17/h6,17H,1-5H2,(H2,13,14)
InChIKeyGWRFJKKEMGEBLN-UHFFFAOYSA-N
XLogP1.07
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.07
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 N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide (CID 54997498) is N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide is N/C(CCN(C(=O)CC(F)(F)F)C1CC1)=N/O.
What is the InChIKey of N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide?
The InChIKey is GWRFJKKEMGEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c10-9(11,12)5-8(16)15(6-1-2-6)4-3-7(13)14-17/h6,17H,1-5H2,(H2,13,14).
What are the key properties of N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide?
N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide has a molecular weight of 253.22 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-3,3,3-trifluoropropanamide is sourced from PubChem (CID 54997498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).