6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline

C17H17BrClF2NO — CID 118021557

IUPAC6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1CC1CCC(F)(F)CC1
InChIInChI=1S/C17H17BrClF2NO/c1-23-16-13(8-10-4-6-17(20,21)7-5-10)15(19)12-9-11(18)2-3-14(12)22-16/h2-3,9-10H,4-8H2,1H3
InChIKeyVJEVBFUVKABRBE-UHFFFAOYSA-N
MW404.68 g/mol
LogP6.03
Rot. Bonds3

About 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline

6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline (PubChem CID 118021557) has the molecular formula C17H17BrClF2NO and a molecular weight of 404.68 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline.

Molecular Properties

Compound Name6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline
PubChem CID118021557
Molecular FormulaC17H17BrClF2NO
Molecular Weight404.68 g/mol
Exact Mass403.02
IUPAC Name6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccc(Br)cc2c(Cl)c1CC1CCC(F)(F)CC1
InChIInChI=1S/C17H17BrClF2NO/c1-23-16-13(8-10-4-6-17(20,21)7-5-10)15(19)12-9-11(18)2-3-14(12)22-16/h2-3,9-10H,4-8H2,1H3
InChIKeyVJEVBFUVKABRBE-UHFFFAOYSA-N
XLogP6.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 56.03
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-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline?
The IUPAC name of 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline (CID 118021557) is 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline.
What is the SMILES notation for 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline?
The canonical SMILES for 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline is COc1nc2ccc(Br)cc2c(Cl)c1CC1CCC(F)(F)CC1.
What is the InChIKey of 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline?
The InChIKey is VJEVBFUVKABRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF2NO/c1-23-16-13(8-10-4-6-17(20,21)7-5-10)15(19)12-9-11(18)2-3-14(12)22-16/h2-3,9-10H,4-8H2,1H3.
What are the key properties of 6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline?
6-bromo-4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline has a molecular weight of 404.68 g/mol, XLogP of 6.03, 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-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinoline is sourced from PubChem (CID 118021557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).