5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

C21H18F3NO — CID 57246034

IUPAC5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC=CC/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO/c1-2-11-25-18-13-17(14-7-4-3-5-8-14)20(26)19(18)15-9-6-10-16(12-15)21(22,23)24/h2-10,12,17,19H,1,11,13H2/b25-18+
InChIKeyMTHYCKUCUASWKQ-XIEYBQDHSA-N
MW357.38 g/mol
LogP5.17
Rot. Bonds4

About 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57246034) has the molecular formula C21H18F3NO and a molecular weight of 357.38 g/mol. Its IUPAC name is 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57246034
Molecular FormulaC21H18F3NO
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC=CC/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO/c1-2-11-25-18-13-17(14-7-4-3-5-8-14)20(26)19(18)15-9-6-10-16(12-15)21(22,23)24/h2-10,12,17,19H,1,11,13H2/b25-18+
InChIKeyMTHYCKUCUASWKQ-XIEYBQDHSA-N
XLogP5.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57246034) is 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is C=CC/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is MTHYCKUCUASWKQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H18F3NO/c1-2-11-25-18-13-17(14-7-4-3-5-8-14)20(26)19(18)15-9-6-10-16(12-15)21(22,23)24/h2-10,12,17,19H,1,11,13H2/b25-18+.
What are the key properties of 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 357.38 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57246034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).