1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide

C67H52BBrClF8N5O7S — CID 157080352

IUPAC1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide
SMILESCC1(C)OB(c2cccc(C(F)F)c2)OC1(C)C.FC(F)c1cccc(Br)c1.O=C(Nc1nccs1)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12.O=C(O)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12.O=C(O)c1cccc2ccc(Cl)nc12
InChIInChI=1S/C20H13F2N3OS.C17H11F2NO2.C13H17BF2O2.C10H6ClNO2.C7H5BrF2/c21-18(22)14-5-1-4-13(11-14)16-8-7-12-3-2-6-15(17(12)24-16)19(26)25-20-23-9-10-27-20;18-16(19)12-5-1-4-11(9-12)14-8-7-10-3-2-6-13(17(21)22)15(10)20-14;1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16;11-8-5-4-6-2-1-3-7(10(13)14)9(6)12-8;8-6-3-1-2-5(4-6)7(9)10/h1-11,18H,(H,23,25,26);1-9,16H,(H,21,22);5-8,11H,1-4H3;1-5H,(H,13,14);1-4,7H
InChIKeyADLWVYYTQOZLRE-UHFFFAOYSA-N
MW1349.40 g/mol
LogP18.98
Rot. Bonds11

About 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide

1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide (PubChem CID 157080352) has the molecular formula C67H52BBrClF8N5O7S and a molecular weight of 1349.40 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide.

Molecular Properties

Compound Name1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide
PubChem CID157080352
Molecular FormulaC67H52BBrClF8N5O7S
Molecular Weight1349.40 g/mol
Exact Mass1347.24
IUPAC Name1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide
SMILESCC1(C)OB(c2cccc(C(F)F)c2)OC1(C)C.FC(F)c1cccc(Br)c1.O=C(Nc1nccs1)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12.O=C(O)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12.O=C(O)c1cccc2ccc(Cl)nc12
InChIInChI=1S/C20H13F2N3OS.C17H11F2NO2.C13H17BF2O2.C10H6ClNO2.C7H5BrF2/c21-18(22)14-5-1-4-13(11-14)16-8-7-12-3-2-6-15(17(12)24-16)19(26)25-20-23-9-10-27-20;18-16(19)12-5-1-4-11(9-12)14-8-7-10-3-2-6-13(17(21)22)15(10)20-14;1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16;11-8-5-4-6-2-1-3-7(10(13)14)9(6)12-8;8-6-3-1-2-5(4-6)7(9)10/h1-11,18H,(H,23,25,26);1-9,16H,(H,21,22);5-8,11H,1-4H3;1-5H,(H,13,14);1-4,7H
InChIKeyADLWVYYTQOZLRE-UHFFFAOYSA-N
XLogP18.98
TPSA173.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.40
LogP ≤ 518.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?
The IUPAC name of 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide (CID 157080352) is 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide.
What is the SMILES notation for 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?
The canonical SMILES for 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide is CC1(C)OB(c2cccc(C(F)F)c2)OC1(C)C.FC(F)c1cccc(Br)c1.O=C(Nc1nccs1)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12.O=C(O)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12.O=C(O)c1cccc2ccc(Cl)nc12.
What is the InChIKey of 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?
The InChIKey is ADLWVYYTQOZLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3OS.C17H11F2NO2.C13H17BF2O2.C10H6ClNO2.C7H5BrF2/c21-18(22)14-5-1-4-13(11-14)16-8-7-12-3-2-6-15(17(12)24-16)19(26)25-20-23-9-10-27-20;18-16(19)12-5-1-4-11(9-12)14-8-7-10-3-2-6-13(17(21)22)15(10)20-14;1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16;11-8-5-4-6-2-1-3-7(10(13)14)9(6)12-8;8-6-3-1-2-5(4-6)7(9)10/h1-11,18H,(H,23,25,26);1-9,16H,(H,21,22);5-8,11H,1-4H3;1-5H,(H,13,14);1-4,7H.
What are the key properties of 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide?
1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide has a molecular weight of 1349.40 g/mol, XLogP of 18.98, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(difluoromethyl)benzene;2-chloroquinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]quinoline-8-carboxylic acid;2-[3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide is sourced from PubChem (CID 157080352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).