2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene

C29H27F7O — CID 20705646

IUPAC2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(CCC4CCC(C)CC4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H27F7O/c1-16-3-6-18(7-4-16)8-10-22-24(31)14-20(15-25(22)32)37-29(35,36)28-26(33)12-19(13-27(28)34)21-9-5-17(2)11-23(21)30/h5,9,11-16,18H,3-4,6-8,10H2,1-2H3
InChIKeyWWTOSFLZSWVJSE-UHFFFAOYSA-N
MW524.52 g/mol
LogP9.24
Rot. Bonds7

About 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene

2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene (PubChem CID 20705646) has the molecular formula C29H27F7O and a molecular weight of 524.52 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
PubChem CID20705646
Molecular FormulaC29H27F7O
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Name2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(CCC4CCC(C)CC4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H27F7O/c1-16-3-6-18(7-4-16)8-10-22-24(31)14-20(15-25(22)32)37-29(35,36)28-26(33)12-19(13-27(28)34)21-9-5-17(2)11-23(21)30/h5,9,11-16,18H,3-4,6-8,10H2,1-2H3
InChIKeyWWTOSFLZSWVJSE-UHFFFAOYSA-N
XLogP9.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 90179680
2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328375
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 59328390
5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene
CID 159752884
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 134222817
2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 59328668
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-phenylbenzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene;yttrium
CID 158286430
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite
CID 145389469
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The IUPAC name of 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene (CID 20705646) is 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The canonical SMILES for 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(CCC4CCC(C)CC4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The InChIKey is WWTOSFLZSWVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7O/c1-16-3-6-18(7-4-16)8-10-22-24(31)14-20(15-25(22)32)37-29(35,36)28-26(33)12-19(13-27(28)34)21-9-5-17(2)11-23(21)30/h5,9,11-16,18H,3-4,6-8,10H2,1-2H3.
What are the key properties of 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene has a molecular weight of 524.52 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene is sourced from PubChem (CID 20705646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).