2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one

C19H15BrF3NO — CID 57026765

IUPAC2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
SMILESC/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C19H15BrF3NO/c1-24-15-10-13(11-6-3-2-4-7-11)18(25)16(15)12-8-5-9-14(17(12)20)19(21,22)23/h2-9,13,16H,10H2,1H3/b24-15+
InChIKeyCLSHTBXPKXJPKQ-BUVRLJJBSA-N
MW410.23 g/mol
LogP5.38
Rot. Bonds2

About 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one

2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one (PubChem CID 57026765) has the molecular formula C19H15BrF3NO and a molecular weight of 410.23 g/mol. Its IUPAC name is 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
PubChem CID57026765
Molecular FormulaC19H15BrF3NO
Molecular Weight410.23 g/mol
Exact Mass409.03
IUPAC Name2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
SMILESC/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C19H15BrF3NO/c1-24-15-10-13(11-6-3-2-4-7-11)18(25)16(15)12-8-5-9-14(17(12)20)19(21,22)23/h2-9,13,16H,10H2,1H3/b24-15+
InChIKeyCLSHTBXPKXJPKQ-BUVRLJJBSA-N
XLogP5.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.23
LogP ≤ 55.38
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-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
The IUPAC name of 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one (CID 57026765) is 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one.
What is the SMILES notation for 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
The canonical SMILES for 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one is C/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
The InChIKey is CLSHTBXPKXJPKQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C19H15BrF3NO/c1-24-15-10-13(11-6-3-2-4-7-11)18(25)16(15)12-8-5-9-14(17(12)20)19(21,22)23/h2-9,13,16H,10H2,1H3/b24-15+.
What are the key properties of 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one has a molecular weight of 410.23 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57026765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).