2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane

C28H28F6O3 — CID 139871137

IUPAC2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane
SMILESCOCCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)OC1
InChIInChI=1S/C28H28F6O3/c1-35-11-10-19-15-36-25(37-16-19)9-4-17-3-8-22-21(12-17)7-6-20(27(22)31)5-2-18-13-23(29)26(24(30)14-18)28(32,33)34/h3,6-8,12-14,19,25H,2,4-5,9-11,15-16H2,1H3
InChIKeyHNVRFCMEPYPPRA-UHFFFAOYSA-N
MW526.52 g/mol
LogP7.02
Rot. Bonds9

About 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane (PubChem CID 139871137) has the molecular formula C28H28F6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane
PubChem CID139871137
Molecular FormulaC28H28F6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane
SMILESCOCCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)OC1
InChIInChI=1S/C28H28F6O3/c1-35-11-10-19-15-36-25(37-16-19)9-4-17-3-8-22-21(12-17)7-6-20(27(22)31)5-2-18-13-23(29)26(24(30)14-18)28(32,33)34/h3,6-8,12-14,19,25H,2,4-5,9-11,15-16H2,1H3
InChIKeyHNVRFCMEPYPPRA-UHFFFAOYSA-N
XLogP7.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139874099
5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139873146
5-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
CID 139871339
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139872424
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875124
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine
CID 139873968
2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
CID 139872802
5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139875043
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
CID 139873435
5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
CID 139871802
1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871006

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane?
The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane (CID 139871137) is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane.
What is the SMILES notation for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane?
The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane is COCCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)OC1.
What is the InChIKey of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane?
The InChIKey is HNVRFCMEPYPPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O3/c1-35-11-10-19-15-36-25(37-16-19)9-4-17-3-8-22-21(12-17)7-6-20(27(22)31)5-2-18-13-23(29)26(24(30)14-18)28(32,33)34/h3,6-8,12-14,19,25H,2,4-5,9-11,15-16H2,1H3.
What are the key properties of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane?
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane has a molecular weight of 526.52 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane is sourced from PubChem (CID 139871137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).