4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile

C59H39Br4F6N5O4 — CID 158363574

IUPAC4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile
SMILESCOc1cccc2c(Br)ccnc12.Fc1cccc(F)c1CBr.Fc1cccc(F)c1COc1cccc2c(Br)ccnc12.N#Cc1ccnc2c(OCc3c(F)cccc3F)cccc12.Oc1cccc2c(Br)ccnc12
InChIInChI=1S/C17H10F2N2O.C16H10BrF2NO.C10H8BrNO.C9H6BrNO.C7H5BrF2/c18-14-4-2-5-15(19)13(14)10-22-16-6-1-3-12-11(9-20)7-8-21-17(12)16;17-12-7-8-20-16-10(12)3-1-6-15(16)21-9-11-13(18)4-2-5-14(11)19;1-13-9-4-2-3-7-8(11)5-6-12-10(7)9;10-7-4-5-11-9-6(7)2-1-3-8(9)12;8-4-5-6(9)2-1-3-7(5)10/h1-8H,10H2;1-8H,9H2;2-6H,1H3;1-5,12H;1-3H,4H2
InChIKeyGTTJRZCGYAQPPQ-UHFFFAOYSA-N
MW1315.60 g/mol
LogP17.39
Rot. Bonds8

About 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile

4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile (PubChem CID 158363574) has the molecular formula C59H39Br4F6N5O4 and a molecular weight of 1315.60 g/mol. Its IUPAC name is 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile.

Molecular Properties

Compound Name4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile
PubChem CID158363574
Molecular FormulaC59H39Br4F6N5O4
Molecular Weight1315.60 g/mol
Exact Mass1310.96
IUPAC Name4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile
SMILESCOc1cccc2c(Br)ccnc12.Fc1cccc(F)c1CBr.Fc1cccc(F)c1COc1cccc2c(Br)ccnc12.N#Cc1ccnc2c(OCc3c(F)cccc3F)cccc12.Oc1cccc2c(Br)ccnc12
InChIInChI=1S/C17H10F2N2O.C16H10BrF2NO.C10H8BrNO.C9H6BrNO.C7H5BrF2/c18-14-4-2-5-15(19)13(14)10-22-16-6-1-3-12-11(9-20)7-8-21-17(12)16;17-12-7-8-20-16-10(12)3-1-6-15(16)21-9-11-13(18)4-2-5-14(11)19;1-13-9-4-2-3-7-8(11)5-6-12-10(7)9;10-7-4-5-11-9-6(7)2-1-3-8(9)12;8-4-5-6(9)2-1-3-7(5)10/h1-8H,10H2;1-8H,9H2;2-6H,1H3;1-5,12H;1-3H,4H2
InChIKeyGTTJRZCGYAQPPQ-UHFFFAOYSA-N
XLogP17.39
TPSA123.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.60
LogP ≤ 517.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile?
The IUPAC name of 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile (CID 158363574) is 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile.
What is the SMILES notation for 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile?
The canonical SMILES for 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile is COc1cccc2c(Br)ccnc12.Fc1cccc(F)c1CBr.Fc1cccc(F)c1COc1cccc2c(Br)ccnc12.N#Cc1ccnc2c(OCc3c(F)cccc3F)cccc12.Oc1cccc2c(Br)ccnc12.
What is the InChIKey of 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile?
The InChIKey is GTTJRZCGYAQPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O.C16H10BrF2NO.C10H8BrNO.C9H6BrNO.C7H5BrF2/c18-14-4-2-5-15(19)13(14)10-22-16-6-1-3-12-11(9-20)7-8-21-17(12)16;17-12-7-8-20-16-10(12)3-1-6-15(16)21-9-11-13(18)4-2-5-14(11)19;1-13-9-4-2-3-7-8(11)5-6-12-10(7)9;10-7-4-5-11-9-6(7)2-1-3-8(9)12;8-4-5-6(9)2-1-3-7(5)10/h1-8H,10H2;1-8H,9H2;2-6H,1H3;1-5,12H;1-3H,4H2.
What are the key properties of 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile?
4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile has a molecular weight of 1315.60 g/mol, XLogP of 17.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-[(2,6-difluorophenyl)methoxy]quinoline;4-bromo-8-methoxyquinoline;2-(bromomethyl)-1,3-difluorobenzene;4-bromoquinolin-8-ol;8-[(2,6-difluorophenyl)methoxy]quinoline-4-carbonitrile is sourced from PubChem (CID 158363574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).