5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one

C8H12F3NO2 — CID 174687082

IUPAC5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one
SMILES[H]/N=C(\C(=O)CC)C(O)(CC)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-5(13)6(12)7(14,4-2)8(9,10)11/h12,14H,3-4H2,1-2H3/b12-6+
InChIKeyNTJNZSWIMSMIIV-WUXMJOGZSA-N
MW211.18 g/mol
LogP1.69
Rot. Bonds4

About 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one

5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one (PubChem CID 174687082) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one.

Molecular Properties

Compound Name5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one
PubChem CID174687082
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one
SMILES[H]/N=C(\C(=O)CC)C(O)(CC)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-5(13)6(12)7(14,4-2)8(9,10)11/h12,14H,3-4H2,1-2H3/b12-6+
InChIKeyNTJNZSWIMSMIIV-WUXMJOGZSA-N
XLogP1.69
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one?
The IUPAC name of 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one (CID 174687082) is 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one.
What is the SMILES notation for 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one?
The canonical SMILES for 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one is [H]/N=C(\C(=O)CC)C(O)(CC)C(F)(F)F.
What is the InChIKey of 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one?
The InChIKey is NTJNZSWIMSMIIV-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-3-5(13)6(12)7(14,4-2)8(9,10)11/h12,14H,3-4H2,1-2H3/b12-6+.
What are the key properties of 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one?
5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one has a molecular weight of 211.18 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-imino-5-(trifluoromethyl)heptan-3-one is sourced from PubChem (CID 174687082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).