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

C17H21F5O3 — CID 20656604

IUPAC2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc(OC(F)(F)C(F)F)c(F)c2)OC1
InChIInChI=1S/C17H21F5O3/c1-2-3-12-9-23-15(24-10-12)7-5-11-4-6-14(13(18)8-11)25-17(21,22)16(19)20/h4,6,8,12,15-16H,2-3,5,7,9-10H2,1H3
InChIKeyXLBYQDKHDROKRJ-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.78
Rot. Bonds8

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

2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656604) has the molecular formula C17H21F5O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656604
Molecular FormulaC17H21F5O3
Molecular Weight368.34 g/mol
Exact Mass368.14
IUPAC Name2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc(OC(F)(F)C(F)F)c(F)c2)OC1
InChIInChI=1S/C17H21F5O3/c1-2-3-12-9-23-15(24-10-12)7-5-11-4-6-14(13(18)8-11)25-17(21,22)16(19)20/h4,6,8,12,15-16H,2-3,5,7,9-10H2,1H3
InChIKeyXLBYQDKHDROKRJ-UHFFFAOYSA-N
XLogP4.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
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-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383221
2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656717
2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656713
2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 21134568
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
2,4-difluoro-1-(1,1,2,2-tetrafluoroethoxy)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 162134609
2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 22080309
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875124

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane (CID 20656604) is 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2ccc(OC(F)(F)C(F)F)c(F)c2)OC1.
What is the InChIKey of 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is XLBYQDKHDROKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O3/c1-2-3-12-9-23-15(24-10-12)7-5-11-4-6-14(13(18)8-11)25-17(21,22)16(19)20/h4,6,8,12,15-16H,2-3,5,7,9-10H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 368.34 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).