3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

C16H16F3NO2 — CID 56976419

IUPAC3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(=COCCC)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2/c1-2-6-22-9-11-8-13(20)14(15(11)21)10-4-3-5-12(7-10)16(17,18)19/h3-5,7,9,14,20H,2,6,8H2,1H3/b11-9?,20-13+
InChIKeyIGYKDJHBHIJJHT-WERNLBQOSA-N
MW311.30 g/mol
LogP4.09
Rot. Bonds4

About 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 56976419) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID56976419
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(=COCCC)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2/c1-2-6-22-9-11-8-13(20)14(15(11)21)10-4-3-5-12(7-10)16(17,18)19/h3-5,7,9,14,20H,2,6,8H2,1H3/b11-9?,20-13+
InChIKeyIGYKDJHBHIJJHT-WERNLBQOSA-N
XLogP4.09
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-amino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153104
5-Imino-2-(propoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
CID 53679156
5-Imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
CID 54230478
2-(Ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
CID 54379384
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
5-(Ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57017555
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
5-Ethyl-3-ethylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57046236
3-Ethylimino-5-propyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57054178

Frequently Asked Questions

What is the IUPAC name of 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 56976419) is 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is [H]/N=C1\CC(=COCCC)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is IGYKDJHBHIJJHT-WERNLBQOSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-2-6-22-9-11-8-13(20)14(15(11)21)10-4-3-5-12(7-10)16(17,18)19/h3-5,7,9,14,20H,2,6,8H2,1H3/b11-9?,20-13+.
What are the key properties of 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 311.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-(propoxymethylidene)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 56976419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).