2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine

C15H20F3NO2 — CID 172608935

IUPAC2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine
SMILESCOC1=CC(CCN)=C(OCC(C)C)C2=C(C(F)(F)F)[C@@H]12
InChIInChI=1S/C15H20F3NO2/c1-8(2)7-21-14-9(4-5-19)6-10(20-3)11-12(14)13(11)15(16,17)18/h6,8,11H,4-5,7,19H2,1-3H3/t11-/m0/s1
InChIKeyICWVDUICZVNRJB-NSHDSACASA-N
MW303.32 g/mol
LogP3.29
Rot. Bonds6

About 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine

2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine (PubChem CID 172608935) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine.

Molecular Properties

Compound Name2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine
PubChem CID172608935
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine
SMILESCOC1=CC(CCN)=C(OCC(C)C)C2=C(C(F)(F)F)[C@@H]12
InChIInChI=1S/C15H20F3NO2/c1-8(2)7-21-14-9(4-5-19)6-10(20-3)11-12(14)13(11)15(16,17)18/h6,8,11H,4-5,7,19H2,1-3H3/t11-/m0/s1
InChIKeyICWVDUICZVNRJB-NSHDSACASA-N
XLogP3.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine
CID 172608939

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine?
The IUPAC name of 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine (CID 172608935) is 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine.
What is the SMILES notation for 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine?
The canonical SMILES for 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine is COC1=CC(CCN)=C(OCC(C)C)C2=C(C(F)(F)F)[C@@H]12.
What is the InChIKey of 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine?
The InChIKey is ICWVDUICZVNRJB-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-8(2)7-21-14-9(4-5-19)6-10(20-3)11-12(14)13(11)15(16,17)18/h6,8,11H,4-5,7,19H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine?
2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine has a molecular weight of 303.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine is sourced from PubChem (CID 172608935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).