1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one

C7H7F6NO — CID 7777510

IUPAC1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one
SMILESC/N=C/CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO/c1-14-3-2-4(15)5(6(8,9)10)7(11,12)13/h3,5H,2H2,1H3/b14-3+
InChIKeyPCPKBRFGSUEPRR-LZWSPWQCSA-N
MW235.13 g/mol
LogP2.39
Rot. Bonds3

About 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one

1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one (PubChem CID 7777510) has the molecular formula C7H7F6NO and a molecular weight of 235.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one
PubChem CID7777510
Molecular FormulaC7H7F6NO
Molecular Weight235.13 g/mol
Exact Mass235.04
IUPAC Name1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one
SMILESC/N=C/CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO/c1-14-3-2-4(15)5(6(8,9)10)7(11,12)13/h3,5H,2H2,1H3/b14-3+
InChIKeyPCPKBRFGSUEPRR-LZWSPWQCSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5,5-Trifluoro-4-(methyliminomethyl)pentan-2-one
CID 123532912
1,1,1,3,3,4-Hexafluoro-5-(1,1,2-trifluoroethylimino)pentan-2-one
CID 173806526
2-Methyl-1-methyliminopentan-3-one
CID 91354266

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one?
The IUPAC name of 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one (CID 7777510) is 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one is C/N=C/CC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one?
The InChIKey is PCPKBRFGSUEPRR-LZWSPWQCSA-N. The full InChI is InChI=1S/C7H7F6NO/c1-14-3-2-4(15)5(6(8,9)10)7(11,12)13/h3,5H,2H2,1H3/b14-3+.
What are the key properties of 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one?
1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one has a molecular weight of 235.13 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one is sourced from PubChem (CID 7777510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).