7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline

C21H23BrF3NO — CID 141173081

IUPAC7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline
SMILESCCN1CCC(C)(C)c2cc(C)c(-c3cc(Br)cc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C21H23BrF3NO/c1-5-26-7-6-20(3,4)18-8-13(2)17(12-19(18)26)14-9-15(22)11-16(10-14)27-21(23,24)25/h8-12H,5-7H2,1-4H3
InChIKeyBGISWUAKDOCBAB-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.83
Rot. Bonds3

About 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline

7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline (PubChem CID 141173081) has the molecular formula C21H23BrF3NO and a molecular weight of 442.32 g/mol. Its IUPAC name is 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline.

Molecular Properties

Compound Name7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline
PubChem CID141173081
Molecular FormulaC21H23BrF3NO
Molecular Weight442.32 g/mol
Exact Mass441.09
IUPAC Name7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline
SMILESCCN1CCC(C)(C)c2cc(C)c(-c3cc(Br)cc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C21H23BrF3NO/c1-5-26-7-6-20(3,4)18-8-13(2)17(12-19(18)26)14-9-15(22)11-16(10-14)27-21(23,24)25/h8-12H,5-7H2,1-4H3
InChIKeyBGISWUAKDOCBAB-UHFFFAOYSA-N
XLogP6.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline?
The IUPAC name of 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline (CID 141173081) is 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline.
What is the SMILES notation for 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline?
The canonical SMILES for 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline is CCN1CCC(C)(C)c2cc(C)c(-c3cc(Br)cc(OC(F)(F)F)c3)cc21.
What is the InChIKey of 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline?
The InChIKey is BGISWUAKDOCBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3NO/c1-5-26-7-6-20(3,4)18-8-13(2)17(12-19(18)26)14-9-15(22)11-16(10-14)27-21(23,24)25/h8-12H,5-7H2,1-4H3.
What are the key properties of 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline?
7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline has a molecular weight of 442.32 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline is sourced from PubChem (CID 141173081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).