2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one

C22H15BrF3NO — CID 57081443

IUPAC2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C22H15BrF3NO/c23-18-9-8-13(10-17(18)22(24,25)26)20-19(27)11-16(21(20)28)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,16,20,27H,11H2/b27-19+
InChIKeyUWXCFQHPUGSVNK-ZXVVBBHZSA-N
MW446.27 g/mol
LogP6.48
Rot. Bonds2

About 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one

2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one (PubChem CID 57081443) has the molecular formula C22H15BrF3NO and a molecular weight of 446.27 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one
PubChem CID57081443
Molecular FormulaC22H15BrF3NO
Molecular Weight446.27 g/mol
Exact Mass445.03
IUPAC Name2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C22H15BrF3NO/c23-18-9-8-13(10-17(18)22(24,25)26)20-19(27)11-16(21(20)28)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,16,20,27H,11H2/b27-19+
InChIKeyUWXCFQHPUGSVNK-ZXVVBBHZSA-N
XLogP6.48
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.27
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-2-[4-bromo-3-(trifluoromethyl)phenyl]-5-naphthalen-1-ylcyclopent-2-en-1-one
CID 22153174
2-[2-Bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
CID 57026765
3-Imino-5-naphthalen-1-yl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57039382
2-[4-Bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one
CID 57050946
2-[2-Bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
CID 57100802
3-Imino-5-(3-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57219402
2-(3-Bromo-2-ethylphenyl)-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one
CID 57056305
2-(3-Bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one
CID 57301285

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one (CID 57081443) is 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one is [H]/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
The InChIKey is UWXCFQHPUGSVNK-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H15BrF3NO/c23-18-9-8-13(10-17(18)22(24,25)26)20-19(27)11-16(21(20)28)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,16,20,27H,11H2/b27-19+.
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one has a molecular weight of 446.27 g/mol, XLogP of 6.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-naphthalen-1-ylcyclopentan-1-one is sourced from PubChem (CID 57081443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).