2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane

C21H22ClF3O2 — CID 20656599

IUPAC2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(-c3ccc(F)c(F)c3)c(Cl)c2)OC1
InChIInChI=1S/C21H22ClF3O2/c1-2-3-14-11-26-20(27-12-14)7-4-13-8-16(22)21(19(25)9-13)15-5-6-17(23)18(24)10-15/h5-6,8-10,14,20H,2-4,7,11-12H2,1H3
InChIKeyDUABGQVFFMGJPA-UHFFFAOYSA-N
MW398.85 g/mol
LogP6.15
Rot. Bonds6

About 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656599) has the molecular formula C21H22ClF3O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656599
Molecular FormulaC21H22ClF3O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(-c3ccc(F)c(F)c3)c(Cl)c2)OC1
InChIInChI=1S/C21H22ClF3O2/c1-2-3-14-11-26-20(27-12-14)7-4-13-8-16(22)21(19(25)9-13)15-5-6-17(23)18(24)10-15/h5-6,8-10,14,20H,2-4,7,11-12H2,1H3
InChIKeyDUABGQVFFMGJPA-UHFFFAOYSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[4-(4-chlorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54471568
2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
CID 20656665
5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
CID 166662193
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876825
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane (CID 20656599) is 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2cc(F)c(-c3ccc(F)c(F)c3)c(Cl)c2)OC1.
What is the InChIKey of 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is DUABGQVFFMGJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3O2/c1-2-3-14-11-26-20(27-12-14)7-4-13-8-16(22)21(19(25)9-13)15-5-6-17(23)18(24)10-15/h5-6,8-10,14,20H,2-4,7,11-12H2,1H3.
What are the key properties of 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 398.85 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).