ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine

C13H20F3NO2 — CID 143086038

IUPACethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
SMILESCC.COCCOC1=C(N)C=C(C(F)(F)F)CC=C1
InChIInChI=1S/C11H14F3NO2.C2H6/c1-16-5-6-17-10-4-2-3-8(7-9(10)15)11(12,13)14;1-2/h2,4,7H,3,5-6,15H2,1H3;1-2H3
InChIKeyMGINDZJHYNKHGJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.29
Rot. Bonds4

About ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine

ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine (PubChem CID 143086038) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Nameethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
PubChem CID143086038
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Nameethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
SMILESCC.COCCOC1=C(N)C=C(C(F)(F)F)CC=C1
InChIInChI=1S/C11H14F3NO2.C2H6/c1-16-5-6-17-10-4-2-3-8(7-9(10)15)11(12,13)14;1-2/h2,4,7H,3,5-6,15H2,1H3;1-2H3
InChIKeyMGINDZJHYNKHGJ-UHFFFAOYSA-N
XLogP3.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Difluoromethoxy)-6-methylcyclohepta-1,3,5-trien-1-amine
CID 135190298
(2E,4Z)-7,7,7-trifluoro-1-(2-methoxyethoxy)-6-methylhepta-2,4-dien-3-amine
CID 154985816
(2Z,4E,6Z)-6-ethoxy-8,8,9-trifluoronona-2,4,6-trien-4-amine
CID 155442227
(2Z,4E)-9,9,9-trifluoro-6-(2-methoxyethoxy)nona-2,4,7-trien-4-amine
CID 166651325
4-(2,2-Difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine
CID 167206623
2-(2-Methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
CID 143086039
(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
CID 156872451
(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
CID 163241946
7-methyl-3,8-dihydro-2H-cyclohepta[b][1,4]dioxin-6-amine
CID 134382903
ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
CID 163241945

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine (CID 143086038) is ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine is CC.COCCOC1=C(N)C=C(C(F)(F)F)CC=C1.
What is the InChIKey of ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
The InChIKey is MGINDZJHYNKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2.C2H6/c1-16-5-6-17-10-4-2-3-8(7-9(10)15)11(12,13)14;1-2/h2,4,7H,3,5-6,15H2,1H3;1-2H3.
What are the key properties of ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine has a molecular weight of 279.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143086038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).