3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one

C20H18F3NO — CID 57216795

IUPAC3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
SMILESC/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C20H18F3NO/c1-12-8-9-14(20(21,22)23)10-15(12)18-17(24-2)11-16(19(18)25)13-6-4-3-5-7-13/h3-10,16,18H,11H2,1-2H3/b24-17+
InChIKeySGTYQWZCHYGJIA-JJIBRWJFSA-N
MW345.36 g/mol
LogP4.92
Rot. Bonds2

About 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one

3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one (PubChem CID 57216795) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
PubChem CID57216795
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
SMILESC/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C20H18F3NO/c1-12-8-9-14(20(21,22)23)10-15(12)18-17(24-2)11-16(19(18)25)13-6-4-3-5-7-13/h3-10,16,18H,11H2,1-2H3/b24-17+
InChIKeySGTYQWZCHYGJIA-JJIBRWJFSA-N
XLogP4.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.92
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 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The IUPAC name of 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one (CID 57216795) is 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one.
What is the SMILES notation for 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The canonical SMILES for 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one is C/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1C.
What is the InChIKey of 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The InChIKey is SGTYQWZCHYGJIA-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-12-8-9-14(20(21,22)23)10-15(12)18-17(24-2)11-16(19(18)25)13-6-4-3-5-7-13/h3-10,16,18H,11H2,1-2H3/b24-17+.
What are the key properties of 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one has a molecular weight of 345.36 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57216795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).