2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C83H89BBr2F6N4O14S4 — CID 167684273

IUPAC2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2F)OC1(C)C.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C#N)c2)CC1.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C#N)c2)CC1.CC1(O)CCC(CS(=O)(=O)c2ccc(Br)c(C#N)c2)CC1.N#Cc1cc(S(=O)(=O)CC2CCC(=O)CC2)ccc1Br
InChIInChI=1S/2C21H21F2NO3S.C15H18BrNO3S.C14H14BrNO3S.C12H15BF2O2/c2*1-21(25)8-6-14(7-9-21)13-28(26,27)17-3-5-18(15(10-17)12-24)19-4-2-16(22)11-20(19)23;1-15(18)6-4-11(5-7-15)10-21(19,20)13-2-3-14(16)12(8-13)9-17;15-14-6-5-13(7-11(14)8-16)20(18,19)9-10-1-3-12(17)4-2-10;1-11(2)12(3,4)17-13(16-11)9-6-5-8(14)7-10(9)15/h2*2-5,10-11,14,25H,6-9,13H2,1H3;2-3,8,11,18H,4-7,10H2,1H3;5-7,10H,1-4,9H2;5-7H,1-4H3
InChIKeyVZKFHYPGSBVVOH-UHFFFAOYSA-N
MW1779.51 g/mol
LogP16.59
Rot. Bonds15

About 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167684273) has the molecular formula C83H89BBr2F6N4O14S4 and a molecular weight of 1779.51 g/mol. Its IUPAC name is 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167684273
Molecular FormulaC83H89BBr2F6N4O14S4
Molecular Weight1779.51 g/mol
Exact Mass1776.36
IUPAC Name2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2F)OC1(C)C.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C#N)c2)CC1.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C#N)c2)CC1.CC1(O)CCC(CS(=O)(=O)c2ccc(Br)c(C#N)c2)CC1.N#Cc1cc(S(=O)(=O)CC2CCC(=O)CC2)ccc1Br
InChIInChI=1S/2C21H21F2NO3S.C15H18BrNO3S.C14H14BrNO3S.C12H15BF2O2/c2*1-21(25)8-6-14(7-9-21)13-28(26,27)17-3-5-18(15(10-17)12-24)19-4-2-16(22)11-20(19)23;1-15(18)6-4-11(5-7-15)10-21(19,20)13-2-3-14(16)12(8-13)9-17;15-14-6-5-13(7-11(14)8-16)20(18,19)9-10-1-3-12(17)4-2-10;1-11(2)12(3,4)17-13(16-11)9-6-5-8(14)7-10(9)15/h2*2-5,10-11,14,25H,6-9,13H2,1H3;2-3,8,11,18H,4-7,10H2,1H3;5-7,10H,1-4,9H2;5-7H,1-4H3
InChIKeyVZKFHYPGSBVVOH-UHFFFAOYSA-N
XLogP16.59
TPSA327.94 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001779.51
LogP ≤ 516.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167684273) is 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)cc2F)OC1(C)C.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C#N)c2)CC1.CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C#N)c2)CC1.CC1(O)CCC(CS(=O)(=O)c2ccc(Br)c(C#N)c2)CC1.N#Cc1cc(S(=O)(=O)CC2CCC(=O)CC2)ccc1Br.
What is the InChIKey of 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VZKFHYPGSBVVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21F2NO3S.C15H18BrNO3S.C14H14BrNO3S.C12H15BF2O2/c2*1-21(25)8-6-14(7-9-21)13-28(26,27)17-3-5-18(15(10-17)12-24)19-4-2-16(22)11-20(19)23;1-15(18)6-4-11(5-7-15)10-21(19,20)13-2-3-14(16)12(8-13)9-17;15-14-6-5-13(7-11(14)8-16)20(18,19)9-10-1-3-12(17)4-2-10;1-11(2)12(3,4)17-13(16-11)9-6-5-8(14)7-10(9)15/h2*2-5,10-11,14,25H,6-9,13H2,1H3;2-3,8,11,18H,4-7,10H2,1H3;5-7,10H,1-4,9H2;5-7H,1-4H3.
What are the key properties of 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1779.51 g/mol, XLogP of 16.59, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile;2-bromo-5-[(4-oxocyclohexyl)methylsulfonyl]benzonitrile;bis(2-(2,4-difluorophenyl)-5-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]benzonitrile);2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167684273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).