5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene

C46H67BrF2O — CID 58383548

IUPAC5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene
SMILESCc1cc(CC2CCC(CC3CCC(OC(F)(F)c4c(C)cc(CC5CCC(CC6CCC(Br)CC6)CC5)cc4C)CC3)CC2)cc(C)c1C
InChIInChI=1S/C46H67BrF2O/c1-30-22-41(23-31(2)34(30)5)28-37-10-8-36(9-11-37)27-40-16-20-44(21-17-40)50-46(48,49)45-32(3)24-42(25-33(45)4)29-38-12-6-35(7-13-38)26-39-14-18-43(47)19-15-39/h22-25,35-40,43-44H,6-21,26-29H2,1-5H3
InChIKeyXQHQIPBQFFOXAC-UHFFFAOYSA-N
MW753.94 g/mol
LogP13.99
Rot. Bonds11

About 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene

5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene (PubChem CID 58383548) has the molecular formula C46H67BrF2O and a molecular weight of 753.94 g/mol. Its IUPAC name is 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene
PubChem CID58383548
Molecular FormulaC46H67BrF2O
Molecular Weight753.94 g/mol
Exact Mass752.43
IUPAC Name5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene
SMILESCc1cc(CC2CCC(CC3CCC(OC(F)(F)c4c(C)cc(CC5CCC(CC6CCC(Br)CC6)CC5)cc4C)CC3)CC2)cc(C)c1C
InChIInChI=1S/C46H67BrF2O/c1-30-22-41(23-31(2)34(30)5)28-37-10-8-36(9-11-37)27-40-16-20-44(21-17-40)50-46(48,49)45-32(3)24-42(25-33(45)4)29-38-12-6-35(7-13-38)26-39-14-18-43(47)19-15-39/h22-25,35-40,43-44H,6-21,26-29H2,1-5H3
InChIKeyXQHQIPBQFFOXAC-UHFFFAOYSA-N
XLogP13.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.94
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene?
The IUPAC name of 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene (CID 58383548) is 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene.
What is the SMILES notation for 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene?
The canonical SMILES for 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene is Cc1cc(CC2CCC(CC3CCC(OC(F)(F)c4c(C)cc(CC5CCC(CC6CCC(Br)CC6)CC5)cc4C)CC3)CC2)cc(C)c1C.
What is the InChIKey of 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene?
The InChIKey is XQHQIPBQFFOXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67BrF2O/c1-30-22-41(23-31(2)34(30)5)28-37-10-8-36(9-11-37)27-40-16-20-44(21-17-40)50-46(48,49)45-32(3)24-42(25-33(45)4)29-38-12-6-35(7-13-38)26-39-14-18-43(47)19-15-39/h22-25,35-40,43-44H,6-21,26-29H2,1-5H3.
What are the key properties of 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene?
5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene has a molecular weight of 753.94 g/mol, XLogP of 13.99, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene is sourced from PubChem (CID 58383548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).