2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane

C28H35F3O3 — CID 18344191

IUPAC2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(C3CCC(C(F)(F)Cc4ccc(OC)c(F)c4)CC3)cc2)OC1
InChIInChI=1S/C28H35F3O3/c1-3-4-20-17-33-27(34-18-20)23-8-6-21(7-9-23)22-10-12-24(13-11-22)28(30,31)16-19-5-14-26(32-2)25(29)15-19/h5-9,14-15,20,22,24,27H,3-4,10-13,16-18H2,1-2H3
InChIKeyZVRULZINSLCBRD-UHFFFAOYSA-N
MW476.58 g/mol
LogP7.45
Rot. Bonds8

About 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane

2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane (PubChem CID 18344191) has the molecular formula C28H35F3O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane
PubChem CID18344191
Molecular FormulaC28H35F3O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(C3CCC(C(F)(F)Cc4ccc(OC)c(F)c4)CC3)cc2)OC1
InChIInChI=1S/C28H35F3O3/c1-3-4-20-17-33-27(34-18-20)23-8-6-21(7-9-23)22-10-12-24(13-11-22)28(30,31)16-19-5-14-26(32-2)25(29)15-19/h5-9,14-15,20,22,24,27H,3-4,10-13,16-18H2,1-2H3
InChIKeyZVRULZINSLCBRD-UHFFFAOYSA-N
XLogP7.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane with MolForge

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Related Compounds

1~4~-Ethyl-3~4~-(trifluoromethoxy)-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 604782
Benzene, 1-ethoxy-2,3-difluoro-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 11417199
4beta-(3-Fluoro-4-trifluoromethoxyphenyl)-4'beta-pentyl-1alpha,1'alpha-bicyclohexane
CID 14985102
3~4~-Ethoxy-3~2~,3~3~-difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~-hexahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 18681376
Cpgu 3OT
CID 20736014
Benzene, 2,3-difluoro-1-propoxy-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-
CID 58471750
1-Ethoxy-2,3-difluor-4-(4-(trans-4-pentylcyclohexyl)phenylet hinyl)-benzol
CID 58731453
5-Ethyl-2-[3',5'-difluoro-4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-1,1'-biphenyl-4-yl]tetrahydro-2H-pyran
CID 58995748
4-Ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl
CID 58997815
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
1,1'-Bicyclohexyl, 4-pentyl-4'-[4-(trifluoromethoxy)phenyl]-
CID 604780
(1S,4R)-4-Propyl-4'-(4-(trifluoromethoxy)phenyl)-1,1'-bi(cyclohexane)
CID 604781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane (CID 18344191) is 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(C3CCC(C(F)(F)Cc4ccc(OC)c(F)c4)CC3)cc2)OC1.
What is the InChIKey of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The InChIKey is ZVRULZINSLCBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O3/c1-3-4-20-17-33-27(34-18-20)23-8-6-21(7-9-23)22-10-12-24(13-11-22)28(30,31)16-19-5-14-26(32-2)25(29)15-19/h5-9,14-15,20,22,24,27H,3-4,10-13,16-18H2,1-2H3.
What are the key properties of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane has a molecular weight of 476.58 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).