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

C19H16F3NO — CID 57285368

IUPAC3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C19H16F3NO/c1-11-7-8-13(19(20,21)22)9-14(11)17-16(23)10-15(18(17)24)12-5-3-2-4-6-12/h2-9,15,17,23H,10H2,1H3/b23-16+
InChIKeyKLQSUZUIVHYPOG-XQNSMLJCSA-N
MW331.34 g/mol
LogP4.87
Rot. Bonds2

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

3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one (PubChem CID 57285368) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
PubChem CID57285368
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C19H16F3NO/c1-11-7-8-13(19(20,21)22)9-14(11)17-16(23)10-15(18(17)24)12-5-3-2-4-6-12/h2-9,15,17,23H,10H2,1H3/b23-16+
InChIKeyKLQSUZUIVHYPOG-XQNSMLJCSA-N
XLogP4.87
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.87
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-Propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 139597720
2,2,2-trifluoro-1-(1,4,6-trimethyl-9H-fluoren-9-yl)ethanone
CID 11034039
3-Amino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopent-2-en-1-one
CID 22153211
3-Amino-2-[4-methyl-3-(trifluoromethyl)phenyl]-5-phenylcyclopent-2-en-1-one
CID 22153269
3-Imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 56976419
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-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

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The IUPAC name of 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one (CID 57285368) is 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one.
What is the SMILES notation for 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The canonical SMILES for 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one is [H]/N=C1\CC(c2ccccc2)C(=O)C1c1cc(C(F)(F)F)ccc1C.
What is the InChIKey of 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
The InChIKey is KLQSUZUIVHYPOG-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-11-7-8-13(19(20,21)22)9-14(11)17-16(23)10-15(18(17)24)12-5-3-2-4-6-12/h2-9,15,17,23H,10H2,1H3/b23-16+.
What are the key properties of 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one?
3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one has a molecular weight of 331.34 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57285368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).