4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene

C30H44F4O2 — CID 59048837

IUPAC4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene
SMILESCCCOC1CCC(C2CCC(C3CCC(CCC(F)(F)Oc4ccc(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C30H44F4O2/c1-2-19-35-26-13-11-25(12-14-26)24-9-7-23(8-10-24)22-5-3-21(4-6-22)17-18-30(33,34)36-27-15-16-28(31)29(32)20-27/h15-16,20-26H,2-14,17-19H2,1H3
InChIKeyDMYKVSAVGUOPSU-UHFFFAOYSA-N
MW512.67 g/mol
LogP9.31
Rot. Bonds10

About 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene

4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene (PubChem CID 59048837) has the molecular formula C30H44F4O2 and a molecular weight of 512.67 g/mol. Its IUPAC name is 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene
PubChem CID59048837
Molecular FormulaC30H44F4O2
Molecular Weight512.67 g/mol
Exact Mass512.33
IUPAC Name4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene
SMILESCCCOC1CCC(C2CCC(C3CCC(CCC(F)(F)Oc4ccc(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C30H44F4O2/c1-2-19-35-26-13-11-25(12-14-26)24-9-7-23(8-10-24)22-5-3-21(4-6-22)17-18-30(33,34)36-27-15-16-28(31)29(32)20-27/h15-16,20-26H,2-14,17-19H2,1H3
InChIKeyDMYKVSAVGUOPSU-UHFFFAOYSA-N
XLogP9.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene with MolForge

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Related Compounds

2-(difluoromethoxy)-5-[1,1-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]propoxy]-1,3-difluorobenzene
CID 59048932
4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
CID 59048874
1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
CID 21353157
5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122503825
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 21353283
5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247597
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
5-[1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propoxy]-1,2,3-trifluorobenzene
CID 59048983
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
CID 19030255
5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59328691

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene?
The IUPAC name of 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene (CID 59048837) is 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene.
What is the SMILES notation for 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene?
The canonical SMILES for 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene is CCCOC1CCC(C2CCC(C3CCC(CCC(F)(F)Oc4ccc(F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene?
The InChIKey is DMYKVSAVGUOPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F4O2/c1-2-19-35-26-13-11-25(12-14-26)24-9-7-23(8-10-24)22-5-3-21(4-6-22)17-18-30(33,34)36-27-15-16-28(31)29(32)20-27/h15-16,20-26H,2-14,17-19H2,1H3.
What are the key properties of 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene?
4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene has a molecular weight of 512.67 g/mol, XLogP of 9.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene is sourced from PubChem (CID 59048837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).