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

C18H13BrF3NO — CID 57100802

IUPAC2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C18H13BrF3NO/c19-16-11(7-4-8-13(16)18(20,21)22)15-14(23)9-12(17(15)24)10-5-2-1-3-6-10/h1-8,12,15,23H,9H2/b23-14+
InChIKeyLESWAKPAWHSLPE-OEAKJJBVSA-N
MW396.21 g/mol
LogP5.33
Rot. Bonds2

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

2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one (PubChem CID 57100802) has the molecular formula C18H13BrF3NO and a molecular weight of 396.21 g/mol. Its IUPAC name is 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
PubChem CID57100802
Molecular FormulaC18H13BrF3NO
Molecular Weight396.21 g/mol
Exact Mass395.01
IUPAC Name2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C18H13BrF3NO/c19-16-11(7-4-8-13(16)18(20,21)22)15-14(23)9-12(17(15)24)10-5-2-1-3-6-10/h1-8,12,15,23H,9H2/b23-14+
InChIKeyLESWAKPAWHSLPE-OEAKJJBVSA-N
XLogP5.33
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.21
LogP ≤ 55.33
H-Bond Donors ≤ 51
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-imino-5-phenylcyclopentan-1-one?
The IUPAC name of 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one (CID 57100802) is 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one.
What is the SMILES notation for 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The canonical SMILES for 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one is [H]/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The InChIKey is LESWAKPAWHSLPE-OEAKJJBVSA-N. The full InChI is InChI=1S/C18H13BrF3NO/c19-16-11(7-4-8-13(16)18(20,21)22)15-14(23)9-12(17(15)24)10-5-2-1-3-6-10/h1-8,12,15,23H,9H2/b23-14+.
What are the key properties of 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one has a molecular weight of 396.21 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57100802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).