2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one

C18H13F4NO — CID 57249950

IUPAC2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C18H13F4NO/c19-14-7-6-11(18(20,21)22)8-13(14)16-15(23)9-12(17(16)24)10-4-2-1-3-5-10/h1-8,12,16,23H,9H2/b23-15+
InChIKeyDKAKNAOAYONUMB-HZHRSRAPSA-N
MW335.30 g/mol
LogP4.70
Rot. Bonds2

About 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one

2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one (PubChem CID 57249950) has the molecular formula C18H13F4NO and a molecular weight of 335.30 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
PubChem CID57249950
Molecular FormulaC18H13F4NO
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C18H13F4NO/c19-14-7-6-11(18(20,21)22)8-13(14)16-15(23)9-12(17(16)24)10-4-2-1-3-5-10/h1-8,12,16,23H,9H2/b23-15+
InChIKeyDKAKNAOAYONUMB-HZHRSRAPSA-N
XLogP4.70
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 54.70
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 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one (CID 57249950) is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one is [H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The InChIKey is DKAKNAOAYONUMB-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H13F4NO/c19-14-7-6-11(18(20,21)22)8-13(14)16-15(23)9-12(17(16)24)10-4-2-1-3-5-10/h1-8,12,16,23H,9H2/b23-15+.
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one has a molecular weight of 335.30 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57249950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).