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

C23H17BrF3NO — CID 57050946

IUPAC2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one
SMILESC/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C23H17BrF3NO/c1-28-20-12-17(16-8-4-6-13-5-2-3-7-15(13)16)22(29)21(20)14-9-10-19(24)18(11-14)23(25,26)27/h2-11,17,21H,12H2,1H3/b28-20+
InChIKeyNHGSHMDJLUTDRZ-VFCFBJKWSA-N
MW460.29 g/mol
LogP6.53
Rot. Bonds2

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

2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one (PubChem CID 57050946) has the molecular formula C23H17BrF3NO and a molecular weight of 460.29 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one
PubChem CID57050946
Molecular FormulaC23H17BrF3NO
Molecular Weight460.29 g/mol
Exact Mass459.04
IUPAC Name2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one
SMILESC/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C23H17BrF3NO/c1-28-20-12-17(16-8-4-6-13-5-2-3-7-15(13)16)22(29)21(20)14-9-10-19(24)18(11-14)23(25,26)27/h2-11,17,21H,12H2,1H3/b28-20+
InChIKeyNHGSHMDJLUTDRZ-VFCFBJKWSA-N
XLogP6.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.29
LogP ≤ 56.53
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 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one (CID 57050946) is 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one is C/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-methylimino-5-naphthalen-1-ylcyclopentan-1-one?
The InChIKey is NHGSHMDJLUTDRZ-VFCFBJKWSA-N. The full InChI is InChI=1S/C23H17BrF3NO/c1-28-20-12-17(16-8-4-6-13-5-2-3-7-15(13)16)22(29)21(20)14-9-10-19(24)18(11-14)23(25,26)27/h2-11,17,21H,12H2,1H3/b28-20+.
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one?
2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one has a molecular weight of 460.29 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-naphthalen-1-ylcyclopentan-1-one is sourced from PubChem (CID 57050946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).