6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline

C18H12BrClF3NO2 — CID 118006227

IUPAC6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12BrClF3NO2/c1-25-17-14(16(20)13-9-11(19)4-7-15(13)24-17)8-10-2-5-12(6-3-10)26-18(21,22)23/h2-7,9H,8H2,1H3
InChIKeyZDWRYDSOHQFCGE-UHFFFAOYSA-N
MW446.65 g/mol
LogP6.15
Rot. Bonds4

About 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline

6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline (PubChem CID 118006227) has the molecular formula C18H12BrClF3NO2 and a molecular weight of 446.65 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline.

Molecular Properties

Compound Name6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline
PubChem CID118006227
Molecular FormulaC18H12BrClF3NO2
Molecular Weight446.65 g/mol
Exact Mass444.97
IUPAC Name6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12BrClF3NO2/c1-25-17-14(16(20)13-9-11(19)4-7-15(13)24-17)8-10-2-5-12(6-3-10)26-18(21,22)23/h2-7,9H,8H2,1H3
InChIKeyZDWRYDSOHQFCGE-UHFFFAOYSA-N
XLogP6.15
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline?
The IUPAC name of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline (CID 118006227) is 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline.
What is the SMILES notation for 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline?
The canonical SMILES for 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline is COc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline?
The InChIKey is ZDWRYDSOHQFCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3NO2/c1-25-17-14(16(20)13-9-11(19)4-7-15(13)24-17)8-10-2-5-12(6-3-10)26-18(21,22)23/h2-7,9H,8H2,1H3.
What are the key properties of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline?
6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline has a molecular weight of 446.65 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline is sourced from PubChem (CID 118006227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).