1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine

C23H29F3N2 — CID 68790228

IUPAC1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine
SMILESCCc1cc2c(cc1C(C)N)N(Cc1cccc(C(F)(F)F)c1)CCC2(C)C
InChIInChI=1S/C23H29F3N2/c1-5-17-12-20-21(13-19(17)15(2)27)28(10-9-22(20,3)4)14-16-7-6-8-18(11-16)23(24,25)26/h6-8,11-13,15H,5,9-10,14,27H2,1-4H3
InChIKeyWXPXBJKGXYKMMF-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.98
Rot. Bonds4

About 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine

1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine (PubChem CID 68790228) has the molecular formula C23H29F3N2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine.

Molecular Properties

Compound Name1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine
PubChem CID68790228
Molecular FormulaC23H29F3N2
Molecular Weight390.49 g/mol
Exact Mass390.23
IUPAC Name1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine
SMILESCCc1cc2c(cc1C(C)N)N(Cc1cccc(C(F)(F)F)c1)CCC2(C)C
InChIInChI=1S/C23H29F3N2/c1-5-17-12-20-21(13-19(17)15(2)27)28(10-9-22(20,3)4)14-16-7-6-8-18(11-16)23(24,25)26/h6-8,11-13,15H,5,9-10,14,27H2,1-4H3
InChIKeyWXPXBJKGXYKMMF-UHFFFAOYSA-N
XLogP5.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine?
The IUPAC name of 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine (CID 68790228) is 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine.
What is the SMILES notation for 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine?
The canonical SMILES for 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine is CCc1cc2c(cc1C(C)N)N(Cc1cccc(C(F)(F)F)c1)CCC2(C)C.
What is the InChIKey of 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine?
The InChIKey is WXPXBJKGXYKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2/c1-5-17-12-20-21(13-19(17)15(2)27)28(10-9-22(20,3)4)14-16-7-6-8-18(11-16)23(24,25)26/h6-8,11-13,15H,5,9-10,14,27H2,1-4H3.
What are the key properties of 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine?
1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine has a molecular weight of 390.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine is sourced from PubChem (CID 68790228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).