ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate

C15H13ClF3NO3 — CID 174101338

IUPACethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate
SMILESCCOC(=O)C1=CC2C#CC(N)/C(Cl)=C\C=C2OC1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-2-22-14(21)9-7-8-3-5-11(20)10(16)4-6-12(8)23-13(9)15(17,18)19/h4,6-8,11,13H,2,20H2,1H3/b10-4+,12-6?
InChIKeyUVEUCSHVPHOYEZ-SKOHBCIASA-N
MW347.72 g/mol
LogP2.40
Rot. Bonds2

About ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate

ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate (PubChem CID 174101338) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate
PubChem CID174101338
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Nameethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate
SMILESCCOC(=O)C1=CC2C#CC(N)/C(Cl)=C\C=C2OC1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-2-22-14(21)9-7-8-3-5-11(20)10(16)4-6-12(8)23-13(9)15(17,18)19/h4,6-8,11,13H,2,20H2,1H3/b10-4+,12-6?
InChIKeyUVEUCSHVPHOYEZ-SKOHBCIASA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870671
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
ethyl 7-(azidomethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599453
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599573
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696
ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934759
ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde
CID 158553168
ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 157397236

Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate?
The IUPAC name of ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate (CID 174101338) is ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate.
What is the SMILES notation for ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate?
The canonical SMILES for ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate is CCOC(=O)C1=CC2C#CC(N)/C(Cl)=C\C=C2OC1C(F)(F)F.
What is the InChIKey of ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate?
The InChIKey is UVEUCSHVPHOYEZ-SKOHBCIASA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c1-2-22-14(21)9-7-8-3-5-11(20)10(16)4-6-12(8)23-13(9)15(17,18)19/h4,6-8,11,13H,2,20H2,1H3/b10-4+,12-6?.
What are the key properties of ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate?
ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate has a molecular weight of 347.72 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E)-7-amino-8-chloro-2-(trifluoromethyl)-5,6-didehydro-4a,7-dihydro-2H-cycloocta[b]pyran-3-carboxylate is sourced from PubChem (CID 174101338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).