4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene

C27H34F4O2 — CID 59592366

IUPAC4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene
SMILESCCCC1CCC(c2ccc(OC(F)(F)CCc3c(C)cc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H34F4O2/c1-4-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)33-27(30,31)16-15-23-18(3)17-24(32-5-2)26(29)25(23)28/h11-14,17,19-20H,4-10,15-16H2,1-3H3
InChIKeyBKTZJBFHDUHDRE-UHFFFAOYSA-N
MW466.56 g/mol
LogP8.35
Rot. Bonds10

About 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene

4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene (PubChem CID 59592366) has the molecular formula C27H34F4O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Name4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene
PubChem CID59592366
Molecular FormulaC27H34F4O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene
SMILESCCCC1CCC(c2ccc(OC(F)(F)CCc3c(C)cc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H34F4O2/c1-4-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)33-27(30,31)16-15-23-18(3)17-24(32-5-2)26(29)25(23)28/h11-14,17,19-20H,4-10,15-16H2,1-3H3
InChIKeyBKTZJBFHDUHDRE-UHFFFAOYSA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 59048966
5-[1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propoxy]-1,2,3-trifluorobenzene
CID 59048983
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59048845
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858844
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
1-ethoxy-4-[(E)-3-[4-(4-ethylcyclohexyl)phenoxy]-3,3-difluoroprop-1-enyl]-2,3-difluorobenzene
CID 89316042
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 154607093

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene?
The IUPAC name of 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene (CID 59592366) is 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene.
What is the SMILES notation for 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene?
The canonical SMILES for 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene is CCCC1CCC(c2ccc(OC(F)(F)CCc3c(C)cc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene?
The InChIKey is BKTZJBFHDUHDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4O2/c1-4-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)33-27(30,31)16-15-23-18(3)17-24(32-5-2)26(29)25(23)28/h11-14,17,19-20H,4-10,15-16H2,1-3H3.
What are the key properties of 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene?
4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene has a molecular weight of 466.56 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene is sourced from PubChem (CID 59592366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).