5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one

C7H10F3NO — CID 123532912

IUPAC5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one
SMILESC/N=C/C(CC(C)=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(12)3-6(4-11-2)7(8,9)10/h4,6H,3H2,1-2H3/b11-4+
InChIKeyQCUHAAURDIOBSE-NYYWCZLTSA-N
MW181.16 g/mol
LogP1.84
Rot. Bonds3

About 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one

5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one (PubChem CID 123532912) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one
PubChem CID123532912
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one
SMILESC/N=C/C(CC(C)=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(12)3-6(4-11-2)7(8,9)10/h4,6H,3H2,1-2H3/b11-4+
InChIKeyQCUHAAURDIOBSE-NYYWCZLTSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-Methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one
CID 123381766
1,1,1-Trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one
CID 7777510
2-Methyl-1-methyliminopentan-3-one
CID 91354266
2,4-Dimethyl-1-methyliminopentan-3-one
CID 123717051

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one (CID 123532912) is 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one is C/N=C/C(CC(C)=O)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one?
The InChIKey is QCUHAAURDIOBSE-NYYWCZLTSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-5(12)3-6(4-11-2)7(8,9)10/h4,6H,3H2,1-2H3/b11-4+.
What are the key properties of 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one?
5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one has a molecular weight of 181.16 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-(methyliminomethyl)pentan-2-one is sourced from PubChem (CID 123532912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).