3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one

C11H10F3NO — CID 90931599

IUPAC3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILES[H]/N=C(\C)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO/c1-7(15)6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5,15H,6H2,1H3/b15-7+
InChIKeyPQIWLDCHYVKFQU-VIZOYTHASA-N
MW229.20 g/mol
LogP3.32
Rot. Bonds3

About 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one

3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 90931599) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID90931599
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILES[H]/N=C(\C)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO/c1-7(15)6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5,15H,6H2,1H3/b15-7+
InChIKeyPQIWLDCHYVKFQU-VIZOYTHASA-N
XLogP3.32
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one (CID 90931599) is 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one is [H]/N=C(\C)CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is PQIWLDCHYVKFQU-VIZOYTHASA-N. The full InChI is InChI=1S/C11H10F3NO/c1-7(15)6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5,15H,6H2,1H3/b15-7+.
What are the key properties of 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one?
3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 229.20 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 90931599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).