3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

C21H16F3NO — CID 57068050

IUPAC3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C2C=Cc3ccccc32)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO/c22-21(23,24)14-6-3-5-13(10-14)19-18(25)11-17(20(19)26)16-9-8-12-4-1-2-7-15(12)16/h1-10,16-17,19,25H,11H2/b25-18+
InChIKeyKTPYPLIKZDVOID-XIEYBQDHSA-N
MW355.36 g/mol
LogP5.21
Rot. Bonds2

About 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57068050) has the molecular formula C21H16F3NO and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57068050
Molecular FormulaC21H16F3NO
Molecular Weight355.36 g/mol
Exact Mass355.12
IUPAC Name3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C2C=Cc3ccccc32)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO/c22-21(23,24)14-6-3-5-13(10-14)19-18(25)11-17(20(19)26)16-9-8-12-4-1-2-7-15(12)16/h1-10,16-17,19,25H,11H2/b25-18+
InChIKeyKTPYPLIKZDVOID-XIEYBQDHSA-N
XLogP5.21
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.21
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-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153260
3-Imino-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 56985728
3-Imino-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 56991004
2-[3-Chloro-5-(trifluoromethyl)phenyl]-3-imino-5-phenylcyclopentan-1-one
CID 56991812
2-(3-Fluoro-2-iodophenyl)-3-imino-5-phenylcyclopentan-1-one
CID 56992192
5-(2-Chloroethenyl)-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57005137
3-Methylimino-5-propyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57028376
3-Imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57034527
5-Cyclopentyl-3-imino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57036328
3-Imino-5-naphthalen-1-yl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57039382
3-Ethylimino-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57041257
5-Ethyl-3-ethylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57046236

Frequently Asked Questions

What is the IUPAC name of 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57068050) is 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is [H]/N=C1\CC(C2C=Cc3ccccc32)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is KTPYPLIKZDVOID-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H16F3NO/c22-21(23,24)14-6-3-5-13(10-14)19-18(25)11-17(20(19)26)16-9-8-12-4-1-2-7-15(12)16/h1-10,16-17,19,25H,11H2/b25-18+.
What are the key properties of 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 355.36 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-(1H-inden-1-yl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57068050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).