5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene

C26H35F5O — CID 144902461

IUPAC5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCC1CCC(C2CCC(OC(F)(F)C3CCC(c4cc(F)c(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C26H35F5O/c1-16-2-4-17(5-3-16)18-8-12-22(13-9-18)32-26(30,31)21-10-6-19(7-11-21)20-14-23(27)25(29)24(28)15-20/h14-19,21-22H,2-13H2,1H3
InChIKeyBGSRLVQHLHZKNZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP8.37
Rot. Bonds5

About 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene

5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene (PubChem CID 144902461) has the molecular formula C26H35F5O and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene
PubChem CID144902461
Molecular FormulaC26H35F5O
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCC1CCC(C2CCC(OC(F)(F)C3CCC(c4cc(F)c(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C26H35F5O/c1-16-2-4-17(5-3-16)18-8-12-22(13-9-18)32-26(30,31)21-10-6-19(7-11-21)20-14-23(27)25(29)24(28)15-20/h14-19,21-22H,2-13H2,1H3
InChIKeyBGSRLVQHLHZKNZ-UHFFFAOYSA-N
XLogP8.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
4-[4-[[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]-difluoromethoxy]cyclohexyl]-1,2-difluorobenzene
CID 89280493
2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol
CID 71101076
1-cyclopropyl-3-fluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 145154508
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 59938742
2-fluoro-1,3-dimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 134509872
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144841355
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
1-[cyclohexyloxy(difluoro)methyl]-4-methylcyclohexane
CID 142035391
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337

Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene (CID 144902461) is 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene is CC1CCC(C2CCC(OC(F)(F)C3CCC(c4cc(F)c(F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene?
The InChIKey is BGSRLVQHLHZKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F5O/c1-16-2-4-17(5-3-16)18-8-12-22(13-9-18)32-26(30,31)21-10-6-19(7-11-21)20-14-23(27)25(29)24(28)15-20/h14-19,21-22H,2-13H2,1H3.
What are the key properties of 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene?
5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene has a molecular weight of 458.56 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 144902461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).