2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one

C15H15ClF3NO — CID 57038282

IUPAC2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one
SMILESCCC1C/C(=N\C)C(c2cc(Cl)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C15H15ClF3NO/c1-3-8-6-12(20-2)13(14(8)21)9-4-10(15(17,18)19)7-11(16)5-9/h4-5,7-8,13H,3,6H2,1-2H3/b20-12+
InChIKeyJNLAHTBFFDBELG-UDWIEESQSA-N
MW317.74 g/mol
LogP4.51
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one

2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one (PubChem CID 57038282) has the molecular formula C15H15ClF3NO and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one
PubChem CID57038282
Molecular FormulaC15H15ClF3NO
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one
SMILESCCC1C/C(=N\C)C(c2cc(Cl)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C15H15ClF3NO/c1-3-8-6-12(20-2)13(14(8)21)9-4-10(15(17,18)19)7-11(16)5-9/h4-5,7-8,13H,3,6H2,1-2H3/b20-12+
InChIKeyJNLAHTBFFDBELG-UDWIEESQSA-N
XLogP4.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 54.51
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-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one (CID 57038282) is 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one is CCC1C/C(=N\C)C(c2cc(Cl)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one?
The InChIKey is JNLAHTBFFDBELG-UDWIEESQSA-N. The full InChI is InChI=1S/C15H15ClF3NO/c1-3-8-6-12(20-2)13(14(8)21)9-4-10(15(17,18)19)7-11(16)5-9/h4-5,7-8,13H,3,6H2,1-2H3/b20-12+.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one?
2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one has a molecular weight of 317.74 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one is sourced from PubChem (CID 57038282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).