5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline

C16H13BrF3NO — CID 59009801

IUPAC5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)(F)Oc1cccc(C2CCc3c(Br)cccc3N2)c1
InChIInChI=1S/C16H13BrF3NO/c17-13-5-2-6-15-12(13)7-8-14(21-15)10-3-1-4-11(9-10)22-16(18,19)20/h1-6,9,14,21H,7-8H2
InChIKeyXREOMKFRZCDMMI-UHFFFAOYSA-N
MW372.18 g/mol
LogP5.45
Rot. Bonds2

About 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline

5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 59009801) has the molecular formula C16H13BrF3NO and a molecular weight of 372.18 g/mol. Its IUPAC name is 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
PubChem CID59009801
Molecular FormulaC16H13BrF3NO
Molecular Weight372.18 g/mol
Exact Mass371.01
IUPAC Name5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)(F)Oc1cccc(C2CCc3c(Br)cccc3N2)c1
InChIInChI=1S/C16H13BrF3NO/c17-13-5-2-6-15-12(13)7-8-14(21-15)10-3-1-4-11(9-10)22-16(18,19)20/h1-6,9,14,21H,7-8H2
InChIKeyXREOMKFRZCDMMI-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.18
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (CID 59009801) is 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is FC(F)(F)Oc1cccc(C2CCc3c(Br)cccc3N2)c1.
What is the InChIKey of 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is XREOMKFRZCDMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO/c17-13-5-2-6-15-12(13)7-8-14(21-15)10-3-1-4-11(9-10)22-16(18,19)20/h1-6,9,14,21H,7-8H2.
What are the key properties of 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 372.18 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 59009801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).