2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane

C27H28F6O2 — CID 155125121

IUPAC2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
SMILESCCCC1CCC(C2CC=C(c3ccc(-c4ccc(OC(F)(F)F)c(F)c4F)c(F)c3)CC2)OC1
InChIInChI=1S/C27H28F6O2/c1-2-3-16-4-12-23(34-15-16)18-7-5-17(6-8-18)19-9-10-20(22(28)14-19)21-11-13-24(26(30)25(21)29)35-27(31,32)33/h5,9-11,13-14,16,18,23H,2-4,6-8,12,15H2,1H3
InChIKeyMBOYXIVCSKVDIV-UHFFFAOYSA-N
MW498.51 g/mol
LogP8.45
Rot. Bonds6

About 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane

2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane (PubChem CID 155125121) has the molecular formula C27H28F6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
PubChem CID155125121
Molecular FormulaC27H28F6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
SMILESCCCC1CCC(C2CC=C(c3ccc(-c4ccc(OC(F)(F)F)c(F)c4F)c(F)c3)CC2)OC1
InChIInChI=1S/C27H28F6O2/c1-2-3-16-4-12-23(34-15-16)18-7-5-17(6-8-18)19-9-10-20(22(28)14-19)21-11-13-24(26(30)25(21)29)35-27(31,32)33/h5,9-11,13-14,16,18,23H,2-4,6-8,12,15H2,1H3
InChIKeyMBOYXIVCSKVDIV-UHFFFAOYSA-N
XLogP8.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 118601412
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-methoxybenzene
CID 67739436
2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane
CID 166704296
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
CID 156564860
2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 89077083
1-ethyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738525
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738953
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67739466
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane?
The IUPAC name of 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane (CID 155125121) is 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane.
What is the SMILES notation for 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane?
The canonical SMILES for 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane is CCCC1CCC(C2CC=C(c3ccc(-c4ccc(OC(F)(F)F)c(F)c4F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane?
The InChIKey is MBOYXIVCSKVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6O2/c1-2-3-16-4-12-23(34-15-16)18-7-5-17(6-8-18)19-9-10-20(22(28)14-19)21-11-13-24(26(30)25(21)29)35-27(31,32)33/h5,9-11,13-14,16,18,23H,2-4,6-8,12,15H2,1H3.
What are the key properties of 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane?
2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane has a molecular weight of 498.51 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane is sourced from PubChem (CID 155125121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).