2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

C31H38F6O2 — CID 20653958

IUPAC2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(OC(F)F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C31H38F6O2/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-18-27(32)29(28(33)19-24)31(36,37)39-26-16-14-25(15-17-26)38-30(34)35/h14-23,30H,2-13H2,1H3
InChIKeyABGQEBSHKPVNFK-UHFFFAOYSA-N
MW556.63 g/mol
LogP10.35
Rot. Bonds11

About 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (PubChem CID 20653958) has the molecular formula C31H38F6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
PubChem CID20653958
Molecular FormulaC31H38F6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Name2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(OC(F)F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C31H38F6O2/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-18-27(32)29(28(33)19-24)31(36,37)39-26-16-14-25(15-17-26)38-30(34)35/h14-23,30H,2-13H2,1H3
InChIKeyABGQEBSHKPVNFK-UHFFFAOYSA-N
XLogP10.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653885
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 59328390
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 20654174
2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 59328448
2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 59330178
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene
CID 70177031
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (CID 20653958) is 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is CCCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(OC(F)F)cc4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The InChIKey is ABGQEBSHKPVNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6O2/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-18-27(32)29(28(33)19-24)31(36,37)39-26-16-14-25(15-17-26)38-30(34)35/h14-23,30H,2-13H2,1H3.
What are the key properties of 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene has a molecular weight of 556.63 g/mol, XLogP of 10.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 20653958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).