9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline

C27H33F4N — CID 123404835

IUPAC9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline
SMILESCCC1CCC(C)C2=NC3=C(CCC(C)(C)C3)C(C)(c3cccc(C(F)(F)F)c3)C2=C1F
InChIInChI=1S/C27H33F4N/c1-6-17-11-10-16(2)24-22(23(17)28)26(5,18-8-7-9-19(14-18)27(29,30)31)20-12-13-25(3,4)15-21(20)32-24/h7-9,14,16-17H,6,10-13,15H2,1-5H3
InChIKeyNADBCRTXFPENKY-UHFFFAOYSA-N
MW447.56 g/mol
LogP8.56
Rot. Bonds2

About 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline

9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline (PubChem CID 123404835) has the molecular formula C27H33F4N and a molecular weight of 447.56 g/mol. Its IUPAC name is 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline.

Molecular Properties

Compound Name9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline
PubChem CID123404835
Molecular FormulaC27H33F4N
Molecular Weight447.56 g/mol
Exact Mass447.25
IUPAC Name9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline
SMILESCCC1CCC(C)C2=NC3=C(CCC(C)(C)C3)C(C)(c3cccc(C(F)(F)F)c3)C2=C1F
InChIInChI=1S/C27H33F4N/c1-6-17-11-10-16(2)24-22(23(17)28)26(5,18-8-7-9-19(14-18)27(29,30)31)20-12-13-25(3,4)15-21(20)32-24/h7-9,14,16-17H,6,10-13,15H2,1-5H3
InChIKeyNADBCRTXFPENKY-UHFFFAOYSA-N
XLogP8.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline?
The IUPAC name of 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline (CID 123404835) is 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline.
What is the SMILES notation for 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline?
The canonical SMILES for 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline is CCC1CCC(C)C2=NC3=C(CCC(C)(C)C3)C(C)(c3cccc(C(F)(F)F)c3)C2=C1F.
What is the InChIKey of 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline?
The InChIKey is NADBCRTXFPENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N/c1-6-17-11-10-16(2)24-22(23(17)28)26(5,18-8-7-9-19(14-18)27(29,30)31)20-12-13-25(3,4)15-21(20)32-24/h7-9,14,16-17H,6,10-13,15H2,1-5H3.
What are the key properties of 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline?
9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline has a molecular weight of 447.56 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-10-fluoro-3,3,6,11-tetramethyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-cyclohepta[b]quinoline is sourced from PubChem (CID 123404835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).