2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one

C21H20F3NO — CID 91000373

IUPAC2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC/C(=N\c1ccccc1)C1CCC(C)(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H20F3NO/c1-14(25-17-6-4-3-5-7-17)18-12-13-20(2,19(18)26)15-8-10-16(11-9-15)21(22,23)24/h3-11,18H,12-13H2,1-2H3/b25-14+
InChIKeyVHQWURKGPMZCLA-AFUMVMLFSA-N
MW359.39 g/mol
LogP5.73
Rot. Bonds3

About 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one

2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 91000373) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID91000373
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESC/C(=N\c1ccccc1)C1CCC(C)(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H20F3NO/c1-14(25-17-6-4-3-5-7-17)18-12-13-20(2,19(18)26)15-8-10-16(11-9-15)21(22,23)24/h3-11,18H,12-13H2,1-2H3/b25-14+
InChIKeyVHQWURKGPMZCLA-AFUMVMLFSA-N
XLogP5.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.73
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-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 91000373) is 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one is C/C(=N\c1ccccc1)C1CCC(C)(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is VHQWURKGPMZCLA-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-14(25-17-6-4-3-5-7-17)18-12-13-20(2,19(18)26)15-8-10-16(11-9-15)21(22,23)24/h3-11,18H,12-13H2,1-2H3/b25-14+.
What are the key properties of 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 359.39 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 91000373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).