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

C32H43BrF2O — CID 118604490

IUPAC1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene
SMILESCc1cc(CC2CCC(CC3CCC(OC(F)(F)c4ccc(Br)c(C)c4C)CC3)CC2)cc(C)c1C
InChIInChI=1S/C32H43BrF2O/c1-20-16-28(17-21(2)22(20)3)19-26-8-6-25(7-9-26)18-27-10-12-29(13-11-27)36-32(34,35)30-14-15-31(33)24(5)23(30)4/h14-17,25-27,29H,6-13,18-19H2,1-5H3
InChIKeyXQOZYNCOCBVCOG-UHFFFAOYSA-N
MW561.60 g/mol
LogP10.06
Rot. Bonds7

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

1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene (PubChem CID 118604490) has the molecular formula C32H43BrF2O and a molecular weight of 561.60 g/mol. Its IUPAC name is 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene
PubChem CID118604490
Molecular FormulaC32H43BrF2O
Molecular Weight561.60 g/mol
Exact Mass560.25
IUPAC Name1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene
SMILESCc1cc(CC2CCC(CC3CCC(OC(F)(F)c4ccc(Br)c(C)c4C)CC3)CC2)cc(C)c1C
InChIInChI=1S/C32H43BrF2O/c1-20-16-28(17-21(2)22(20)3)19-26-8-6-25(7-9-26)18-27-10-12-29(13-11-27)36-32(34,35)30-14-15-31(33)24(5)23(30)4/h14-17,25-27,29H,6-13,18-19H2,1-5H3
InChIKeyXQOZYNCOCBVCOG-UHFFFAOYSA-N
XLogP10.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-3-[[2-(2-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
CID 20036646
1-Benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
CID 57172479
1-Bromo-2-[[[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]-phenylmethoxy]-phenylmethyl]-5-fluoro-3-(trifluoromethyl)benzene
CID 57251097
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
[[2-Bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid
CID 87829364
4-bromo-1-[(2R)-1,1-difluoro-3-phenylmethoxypropan-2-yl]-2-methylbenzene
CID 118092898
4-Bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 118092900
(R)-1-(1-(Benzyloxy)-3-fluoropropan-2-yl)-4-bromo-2-methylbenzene
CID 118092969
4-Bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 118092970
5-[[4-[(4-Bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
CID 118603320
2-Bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene
CID 122602713
4-Bromo-1-[[4-bromo-2-(4-fluorophenyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)benzene
CID 139889967

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene?
The IUPAC name of 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene (CID 118604490) is 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene is Cc1cc(CC2CCC(CC3CCC(OC(F)(F)c4ccc(Br)c(C)c4C)CC3)CC2)cc(C)c1C.
What is the InChIKey of 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene?
The InChIKey is XQOZYNCOCBVCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrF2O/c1-20-16-28(17-21(2)22(20)3)19-26-8-6-25(7-9-26)18-27-10-12-29(13-11-27)36-32(34,35)30-14-15-31(33)24(5)23(30)4/h14-17,25-27,29H,6-13,18-19H2,1-5H3.
What are the key properties of 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene?
1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene has a molecular weight of 561.60 g/mol, XLogP of 10.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-2,3-dimethylbenzene is sourced from PubChem (CID 118604490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).