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

C18H13ClF3NO — CID 56991812

IUPAC2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3NO/c19-13-7-11(6-12(8-13)18(20,21)22)16-15(23)9-14(17(16)24)10-4-2-1-3-5-10/h1-8,14,16,23H,9H2/b23-15+
InChIKeyVBQXTQIXFVBSDF-HZHRSRAPSA-N
MW351.76 g/mol
LogP5.22
Rot. Bonds2

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

2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one (PubChem CID 56991812) has the molecular formula C18H13ClF3NO and a molecular weight of 351.76 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
PubChem CID56991812
Molecular FormulaC18H13ClF3NO
Molecular Weight351.76 g/mol
Exact Mass351.06
IUPAC Name2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3NO/c19-13-7-11(6-12(8-13)18(20,21)22)16-15(23)9-14(17(16)24)10-4-2-1-3-5-10/h1-8,14,16,23H,9H2/b23-15+
InChIKeyVBQXTQIXFVBSDF-HZHRSRAPSA-N
XLogP5.22
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.76
LogP ≤ 55.22
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

3-Amino-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-phenylcyclopent-2-en-1-one
CID 22153184
2-[3-Chloro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
CID 23316256
3-Imino-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 56985728
2-[3-Chloro-5-(trifluoromethyl)phenyl]-5-ethyl-3-iminocyclopentan-1-one
CID 56988158
3-Imino-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 56991004
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
5-(3-Chloro-8-fluoronaphthalen-1-yl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57015963
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-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57068050
5-Butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one
CID 57136872

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one (CID 56991812) is 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one is [H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
The InChIKey is VBQXTQIXFVBSDF-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H13ClF3NO/c19-13-7-11(6-12(8-13)18(20,21)22)16-15(23)9-14(17(16)24)10-4-2-1-3-5-10/h1-8,14,16,23H,9H2/b23-15+.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one?
2-[3-chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one has a molecular weight of 351.76 g/mol, XLogP of 5.22, 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]-3-imino-5-phenylcyclopentan-1-one is sourced from PubChem (CID 56991812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).