5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene

C31H42F8O — CID 18344422

IUPAC5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCCC1CCC(C2CCC(C(F)(F)CC3CCC(c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C31H42F8O/c1-2-3-19-4-8-21(9-5-19)22-12-14-25(15-13-22)30(36,37)18-20-6-10-23(11-7-20)24-16-26(32)28(27(33)17-24)40-31(38,39)29(34)35/h16-17,19-23,25,29H,2-15,18H2,1H3
InChIKeyUPEYKJQWFYFADU-UHFFFAOYSA-N
MW582.66 g/mol
LogP10.91
Rot. Bonds10

About 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene

5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 18344422) has the molecular formula C31H42F8O and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID18344422
Molecular FormulaC31H42F8O
Molecular Weight582.66 g/mol
Exact Mass582.31
IUPAC Name5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCCC1CCC(C2CCC(C(F)(F)CC3CCC(c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C31H42F8O/c1-2-3-19-4-8-21(9-5-19)22-12-14-25(15-13-22)30(36,37)18-20-6-10-23(11-7-20)24-16-26(32)28(27(33)17-24)40-31(38,39)29(34)35/h16-17,19-23,25,29H,2-15,18H2,1H3
InChIKeyUPEYKJQWFYFADU-UHFFFAOYSA-N
XLogP10.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene with MolForge

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Related Compounds

2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 118343996
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446
2-[chloro(difluoro)methoxy]-5-[4-[4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
CID 18344226
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-fluoro-1-(1,1,2,2,3,3-hexafluoropropoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 22080061
2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656713
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene (CID 18344422) is 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene is CCCC1CCC(C2CCC(C(F)(F)CC3CCC(c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is UPEYKJQWFYFADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F8O/c1-2-3-19-4-8-21(9-5-19)22-12-14-25(15-13-22)30(36,37)18-20-6-10-23(11-7-20)24-16-26(32)28(27(33)17-24)40-31(38,39)29(34)35/h16-17,19-23,25,29H,2-15,18H2,1H3.
What are the key properties of 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene?
5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 582.66 g/mol, XLogP of 10.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 18344422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).