4-[4-(trifluoromethyl)phenyl]iminopentan-2-one

C12H12F3NO — CID 2741227

IUPAC4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO/c1-8(7-9(2)17)16-11-5-3-10(4-6-11)12(13,14)15/h3-6H,7H2,1-2H3/b16-8+
InChIKeyXGQWIZYOHSRQEN-LZYBPNLTSA-N
MW243.23 g/mol
LogP3.78
Rot. Bonds3

About 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one

4-[4-(trifluoromethyl)phenyl]iminopentan-2-one (PubChem CID 2741227) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
PubChem CID2741227
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO/c1-8(7-9(2)17)16-11-5-3-10(4-6-11)12(13,14)15/h3-6H,7H2,1-2H3/b16-8+
InChIKeyXGQWIZYOHSRQEN-LZYBPNLTSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one (CID 2741227) is 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one is CC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
The InChIKey is XGQWIZYOHSRQEN-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8(7-9(2)17)16-11-5-3-10(4-6-11)12(13,14)15/h3-6H,7H2,1-2H3/b16-8+.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
4-[4-(trifluoromethyl)phenyl]iminopentan-2-one has a molecular weight of 243.23 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]iminopentan-2-one is sourced from PubChem (CID 2741227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).