methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate

C14H18F3NO2 — CID 143172236

IUPACmethyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
SMILESCOC(=O)C1=C/C(C)(C)/C=C\C(C)(C(F)(F)F)/C=C\1N
InChIInChI=1S/C14H18F3NO2/c1-12(2)5-6-13(3,14(15,16)17)8-10(18)9(7-12)11(19)20-4/h5-8H,18H2,1-4H3/b6-5-,9-7+,10-8+
InChIKeyYQFYHRVSKCPJOU-WDGPHVMXSA-N
MW289.30 g/mol
LogP3.09
Rot. Bonds1

About methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate

methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate (PubChem CID 143172236) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
PubChem CID143172236
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namemethyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
SMILESCOC(=O)C1=C/C(C)(C)/C=C\C(C)(C(F)(F)F)/C=C\1N
InChIInChI=1S/C14H18F3NO2/c1-12(2)5-6-13(3,14(15,16)17)8-10(18)9(7-12)11(19)20-4/h5-8H,18H2,1-4H3/b6-5-,9-7+,10-8+
InChIKeyYQFYHRVSKCPJOU-WDGPHVMXSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate with MolForge

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Related Compounds

methyl (E)-2-[(Z)-1-amino-2-fluoroethenyl]but-2-enoate
CID 117830500
ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate
CID 129026522
Methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143307115
Methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 146268235
Methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate
CID 150713975
methyl (2E)-2-(1-aminoethenyl)-4-fluoropenta-2,4-dienoate
CID 155266798
methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate
CID 176942836
Methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
CID 162604217
methyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
CID 126657003
Methyl 7-amino-5-methylcyclohepta-1,3,4,6-tetraene-1-carboxylate
CID 130183746
methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate
CID 130226011
ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate
CID 143005043

Frequently Asked Questions

What is the IUPAC name of methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
The IUPAC name of methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate (CID 143172236) is methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate.
What is the SMILES notation for methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
The canonical SMILES for methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate is COC(=O)C1=C/C(C)(C)/C=C\C(C)(C(F)(F)F)/C=C\1N.
What is the InChIKey of methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
The InChIKey is YQFYHRVSKCPJOU-WDGPHVMXSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-12(2)5-6-13(3,14(15,16)17)8-10(18)9(7-12)11(19)20-4/h5-8H,18H2,1-4H3/b6-5-,9-7+,10-8+.
What are the key properties of methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate has a molecular weight of 289.30 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate is sourced from PubChem (CID 143172236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).