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

C19H16F3NO2 — CID 57115563

IUPAC3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO2/c1-25-14-8-12(7-13(9-14)19(20,21)22)17-16(23)10-15(18(17)24)11-5-3-2-4-6-11/h2-9,15,17,23H,10H2,1H3/b23-16+
InChIKeyZNTFNQJWFCTFPF-XQNSMLJCSA-N
MW347.34 g/mol
LogP4.57
Rot. Bonds3

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

3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one (PubChem CID 57115563) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
PubChem CID57115563
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Name3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO2/c1-25-14-8-12(7-13(9-14)19(20,21)22)17-16(23)10-15(18(17)24)11-5-3-2-4-6-11/h2-9,15,17,23H,10H2,1H3/b23-16+
InChIKeyZNTFNQJWFCTFPF-XQNSMLJCSA-N
XLogP4.57
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The IUPAC name of 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one (CID 57115563) is 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one.
What is the SMILES notation for 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The canonical SMILES for 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one is [H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(OC)cc(C(F)(F)F)c1.
What is the InChIKey of 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The InChIKey is ZNTFNQJWFCTFPF-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-25-14-8-12(7-13(9-14)19(20,21)22)17-16(23)10-15(18(17)24)11-5-3-2-4-6-11/h2-9,15,17,23H,10H2,1H3/b23-16+.
What are the key properties of 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one has a molecular weight of 347.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57115563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).