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

C14H13ClF3NO — CID 56988158

IUPAC2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one
SMILES[H]/N=C1\CC(CC)C(=O)C1c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13ClF3NO/c1-2-7-5-11(19)12(13(7)20)8-3-9(14(16,17)18)6-10(15)4-8/h3-4,6-7,12,19H,2,5H2,1H3/b19-11+
InChIKeyOKSJHQMQHGAGAQ-YBFXNURJSA-N
MW303.71 g/mol
LogP4.46
Rot. Bonds2

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

2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one (PubChem CID 56988158) has the molecular formula C14H13ClF3NO and a molecular weight of 303.71 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one
PubChem CID56988158
Molecular FormulaC14H13ClF3NO
Molecular Weight303.71 g/mol
Exact Mass303.06
IUPAC Name2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one
SMILES[H]/N=C1\CC(CC)C(=O)C1c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13ClF3NO/c1-2-7-5-11(19)12(13(7)20)8-3-9(14(16,17)18)6-10(15)4-8/h3-4,6-7,12,19H,2,5H2,1H3/b19-11+
InChIKeyOKSJHQMQHGAGAQ-YBFXNURJSA-N
XLogP4.46
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 54.46
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

2-[3-Chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
CID 56991812
2-[3-Chloro-5-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
CID 57003531
5-(2-Chloroethenyl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57005137
3-Imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57034527
5-(2,3-Dichlorophenyl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57035911
2-[3-Chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-methyliminocyclopentan-1-one
CID 57038282
3-Imino-5-propyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57080789
5-(Fluoromethyl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57097845
5-Butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one
CID 57136872
2-[4-Chloro-3-(trifluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
CID 57143021
3-Imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57149354
2-(3,5-Difluorophenyl)-3-imino-5-methylcyclopentan-1-one
CID 57163078

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one (CID 56988158) is 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one is [H]/N=C1\CC(CC)C(=O)C1c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one?
The InChIKey is OKSJHQMQHGAGAQ-YBFXNURJSA-N. The full InChI is InChI=1S/C14H13ClF3NO/c1-2-7-5-11(19)12(13(7)20)8-3-9(14(16,17)18)6-10(15)4-8/h3-4,6-7,12,19H,2,5H2,1H3/b19-11+.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one?
2-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one has a molecular weight of 303.71 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 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-iminocyclopentan-1-one is sourced from PubChem (CID 56988158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).