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

C23H16ClF4NO — CID 57033240

IUPAC5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC/N=C1\CC(c2cc(Cl)cc3cccc(F)c23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF4NO/c1-29-19-11-17(16-10-15(24)9-13-5-3-7-18(25)20(13)16)22(30)21(19)12-4-2-6-14(8-12)23(26,27)28/h2-10,17,21H,11H2,1H3/b29-19+
InChIKeyGADHQDLJOUJYSR-VUTHCHCSSA-N
MW433.83 g/mol
LogP6.56
Rot. Bonds2

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

5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57033240) has the molecular formula C23H16ClF4NO and a molecular weight of 433.83 g/mol. Its IUPAC name is 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57033240
Molecular FormulaC23H16ClF4NO
Molecular Weight433.83 g/mol
Exact Mass433.09
IUPAC Name5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC/N=C1\CC(c2cc(Cl)cc3cccc(F)c23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF4NO/c1-29-19-11-17(16-10-15(24)9-13-5-3-7-18(25)20(13)16)22(30)21(19)12-4-2-6-14(8-12)23(26,27)28/h2-10,17,21H,11H2,1H3/b29-19+
InChIKeyGADHQDLJOUJYSR-VUTHCHCSSA-N
XLogP6.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.83
LogP ≤ 56.56
H-Bond Donors ≤ 50
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 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57033240) is 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is C/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-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is GADHQDLJOUJYSR-VUTHCHCSSA-N. The full InChI is InChI=1S/C23H16ClF4NO/c1-29-19-11-17(16-10-15(24)9-13-5-3-7-18(25)20(13)16)22(30)21(19)12-4-2-6-14(8-12)23(26,27)28/h2-10,17,21H,11H2,1H3/b29-19+.
What are the key properties of 5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
5-(3-chloro-8-fluoronaphthalen-1-yl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 433.83 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 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-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57033240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).