6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline

C17H11BrClF3N2O — CID 86715658

IUPAC6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H11BrClF3N2O/c1-25-16-12(6-9-2-5-14(23-8-9)17(20,21)22)15(19)11-7-10(18)3-4-13(11)24-16/h2-5,7-8H,6H2,1H3
InChIKeyFCYFUDNVOHXDHI-UHFFFAOYSA-N
MW431.64 g/mol
LogP5.66
Rot. Bonds3

About 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline

6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline (PubChem CID 86715658) has the molecular formula C17H11BrClF3N2O and a molecular weight of 431.64 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline.

Molecular Properties

Compound Name6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline
PubChem CID86715658
Molecular FormulaC17H11BrClF3N2O
Molecular Weight431.64 g/mol
Exact Mass429.97
IUPAC Name6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H11BrClF3N2O/c1-25-16-12(6-9-2-5-14(23-8-9)17(20,21)22)15(19)11-7-10(18)3-4-13(11)24-16/h2-5,7-8H,6H2,1H3
InChIKeyFCYFUDNVOHXDHI-UHFFFAOYSA-N
XLogP5.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 55.66
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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline?
The IUPAC name of 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline (CID 86715658) is 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline.
What is the SMILES notation for 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline?
The canonical SMILES for 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline is COc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline?
The InChIKey is FCYFUDNVOHXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N2O/c1-25-16-12(6-9-2-5-14(23-8-9)17(20,21)22)15(19)11-7-10(18)3-4-13(11)24-16/h2-5,7-8H,6H2,1H3.
What are the key properties of 6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline?
6-bromo-4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline has a molecular weight of 431.64 g/mol, XLogP of 5.66, 3 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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline is sourced from PubChem (CID 86715658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).