5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane

C60H80F10O2 — CID 162239496

IUPAC5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
SMILESC.CCCCCCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1.CCCCCCCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C30H39F5O.C29H37F5O.CH4/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)14-15-24-16-18-25(19-17-24)30(34,35)36-26-20-27(31)29(33)28(32)21-26;1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)29(33,34)35-25-19-26(30)28(32)27(31)20-25;/h16-23H,2-15H2,1H3;15-22H,2-14H2,1H3;1H4
InChIKeyZWMVRFBHDGKFDD-UHFFFAOYSA-N
MW1023.28 g/mol
LogP20.47
Rot. Bonds27

About 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane

5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane (PubChem CID 162239496) has the molecular formula C60H80F10O2 and a molecular weight of 1023.28 g/mol. Its IUPAC name is 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane.

Molecular Properties

Compound Name5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
PubChem CID162239496
Molecular FormulaC60H80F10O2
Molecular Weight1023.28 g/mol
Exact Mass1022.60
IUPAC Name5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
SMILESC.CCCCCCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1.CCCCCCCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C30H39F5O.C29H37F5O.CH4/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)14-15-24-16-18-25(19-17-24)30(34,35)36-26-20-27(31)29(33)28(32)21-26;1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)29(33,34)35-25-19-26(30)28(32)27(31)20-25;/h16-23H,2-15H2,1H3;15-22H,2-14H2,1H3;1H4
InChIKeyZWMVRFBHDGKFDD-UHFFFAOYSA-N
XLogP20.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.28
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane with MolForge

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Related Compounds

5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene
CID 70177031
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470
1-(difluoromethoxy)-4-[[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-difluoromethoxy]-2-fluorobenzene
CID 70177772
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383432
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 90179533

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane?
The IUPAC name of 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane (CID 162239496) is 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane.
What is the SMILES notation for 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane?
The canonical SMILES for 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane is C.CCCCCCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1.CCCCCCCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane?
The InChIKey is ZWMVRFBHDGKFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F5O.C29H37F5O.CH4/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)14-15-24-16-18-25(19-17-24)30(34,35)36-26-20-27(31)29(33)28(32)21-26;1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)29(33,34)35-25-19-26(30)28(32)27(31)20-25;/h16-23H,2-15H2,1H3;15-22H,2-14H2,1H3;1H4.
What are the key properties of 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane?
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane has a molecular weight of 1023.28 g/mol, XLogP of 20.47, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane is sourced from PubChem (CID 162239496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).