5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

C22H14ClF4NO — CID 57015963

IUPAC5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(c2cc(Cl)cc3cccc(F)c23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF4NO/c23-14-8-12-4-2-6-17(24)19(12)15(9-14)16-10-18(28)20(21(16)29)11-3-1-5-13(7-11)22(25,26)27/h1-9,16,20,28H,10H2/b28-18+
InChIKeyRMMZPHXTSZBKTG-MTDXEUNCSA-N
MW419.81 g/mol
LogP6.51
Rot. Bonds2

About 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57015963) has the molecular formula C22H14ClF4NO and a molecular weight of 419.81 g/mol. Its IUPAC name is 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57015963
Molecular FormulaC22H14ClF4NO
Molecular Weight419.81 g/mol
Exact Mass419.07
IUPAC Name5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(c2cc(Cl)cc3cccc(F)c23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF4NO/c23-14-8-12-4-2-6-17(24)19(12)15(9-14)16-10-18(28)20(21(16)29)11-3-1-5-13(7-11)22(25,26)27/h1-9,16,20,28H,10H2/b28-18+
InChIKeyRMMZPHXTSZBKTG-MTDXEUNCSA-N
XLogP6.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.81
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57015963) is 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is [H]/N=C1\CC(c2cc(Cl)cc3cccc(F)c23)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is RMMZPHXTSZBKTG-MTDXEUNCSA-N. The full InChI is InChI=1S/C22H14ClF4NO/c23-14-8-12-4-2-6-17(24)19(12)15(9-14)16-10-18(28)20(21(16)29)11-3-1-5-13(7-11)22(25,26)27/h1-9,16,20,28H,10H2/b28-18+.
What are the key properties of 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 419.81 g/mol, XLogP of 6.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57015963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).