5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene

C31H47BrF2O — CID 122578013

IUPAC5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
SMILESCc1cc(CC2CCC(OC(F)(F)C3CCC(CC4CCC(CBr)CC4)CC3)CC2)cc(C)c1C
InChIInChI=1S/C31H47BrF2O/c1-21-16-28(17-22(2)23(21)3)19-26-10-14-30(15-11-26)35-31(33,34)29-12-8-25(9-13-29)18-24-4-6-27(20-32)7-5-24/h16-17,24-27,29-30H,4-15,18-20H2,1-3H3
InChIKeyOEGWFKSWQJKDBA-UHFFFAOYSA-N
MW553.62 g/mol
LogP9.72
Rot. Bonds8

About 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene

5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene (PubChem CID 122578013) has the molecular formula C31H47BrF2O and a molecular weight of 553.62 g/mol. Its IUPAC name is 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
PubChem CID122578013
Molecular FormulaC31H47BrF2O
Molecular Weight553.62 g/mol
Exact Mass552.28
IUPAC Name5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
SMILESCc1cc(CC2CCC(OC(F)(F)C3CCC(CC4CCC(CBr)CC4)CC3)CC2)cc(C)c1C
InChIInChI=1S/C31H47BrF2O/c1-21-16-28(17-22(2)23(21)3)19-26-10-14-30(15-11-26)35-31(33,34)29-12-8-25(9-13-29)18-24-4-6-27(20-32)7-5-24/h16-17,24-27,29-30H,4-15,18-20H2,1-3H3
InChIKeyOEGWFKSWQJKDBA-UHFFFAOYSA-N
XLogP9.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene 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

2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene
CID 122659397
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 59938742
2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene
CID 122659404
1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene
CID 118908520
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene
CID 21363214
4-(cyclopropylmethyl)-2-methylaniline
CID 131504223
5-[(4-methylcyclohexyl)methyl]-2-[(3,4,5-trimethylphenyl)methyl]-1,3-dioxane
CID 20591367
4-[4-[[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]-difluoromethoxy]cyclohexyl]-1,2-difluorobenzene
CID 89280493
N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine
CID 21138620
5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane
CID 91353962
[4-(cyclopropylmethyl)-2,6-dimethylphenyl]urea
CID 141145853
5-[[4-[2-[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]ethynyl]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 89280449

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
The IUPAC name of 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene (CID 122578013) is 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
The canonical SMILES for 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene is Cc1cc(CC2CCC(OC(F)(F)C3CCC(CC4CCC(CBr)CC4)CC3)CC2)cc(C)c1C.
What is the InChIKey of 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
The InChIKey is OEGWFKSWQJKDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47BrF2O/c1-21-16-28(17-22(2)23(21)3)19-26-10-14-30(15-11-26)35-31(33,34)29-12-8-25(9-13-29)18-24-4-6-27(20-32)7-5-24/h16-17,24-27,29-30H,4-15,18-20H2,1-3H3.
What are the key properties of 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene has a molecular weight of 553.62 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene is sourced from PubChem (CID 122578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).