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

C18H12BrClF3NO — CID 86715627

IUPAC6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12BrClF3NO/c1-25-17-14(8-10-2-4-11(5-3-10)18(21,22)23)16(20)13-9-12(19)6-7-15(13)24-17/h2-7,9H,8H2,1H3
InChIKeyKAUFKHSMMRJOPZ-UHFFFAOYSA-N
MW430.65 g/mol
LogP6.27
Rot. Bonds3

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

6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (PubChem CID 86715627) has the molecular formula C18H12BrClF3NO and a molecular weight of 430.65 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.

Molecular Properties

Compound Name6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
PubChem CID86715627
Molecular FormulaC18H12BrClF3NO
Molecular Weight430.65 g/mol
Exact Mass428.97
IUPAC Name6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12BrClF3NO/c1-25-17-14(8-10-2-4-11(5-3-10)18(21,22)23)16(20)13-9-12(19)6-7-15(13)24-17/h2-7,9H,8H2,1H3
InChIKeyKAUFKHSMMRJOPZ-UHFFFAOYSA-N
XLogP6.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The IUPAC name of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (CID 86715627) is 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.
What is the SMILES notation for 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The canonical SMILES for 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is COc1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The InChIKey is KAUFKHSMMRJOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3NO/c1-25-17-14(8-10-2-4-11(5-3-10)18(21,22)23)16(20)13-9-12(19)6-7-15(13)24-17/h2-7,9H,8H2,1H3.
What are the key properties of 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline has a molecular weight of 430.65 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is sourced from PubChem (CID 86715627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).