2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane

C21H21F5O3S — CID 122500758

IUPAC2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane
SMILESCCOCCC1COC(c2ccc(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2)SC1
InChIInChI=1S/C21H21F5O3S/c1-2-27-8-7-13-11-28-20(30-12-13)14-3-5-16(18(23)9-14)21(25,26)29-15-4-6-17(22)19(24)10-15/h3-6,9-10,13,20H,2,7-8,11-12H2,1H3
InChIKeyQJUIPENGXTVUKJ-UHFFFAOYSA-N
MW448.45 g/mol
LogP6.04
Rot. Bonds8

About 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane

2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane (PubChem CID 122500758) has the molecular formula C21H21F5O3S and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane
PubChem CID122500758
Molecular FormulaC21H21F5O3S
Molecular Weight448.45 g/mol
Exact Mass448.11
IUPAC Name2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane
SMILESCCOCCC1COC(c2ccc(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2)SC1
InChIInChI=1S/C21H21F5O3S/c1-2-27-8-7-13-11-28-20(30-12-13)14-3-5-16(18(23)9-14)21(25,26)29-15-4-6-17(22)19(24)10-15/h3-6,9-10,13,20H,2,7-8,11-12H2,1H3
InChIKeyQJUIPENGXTVUKJ-UHFFFAOYSA-N
XLogP6.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane
CID 122500733
5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane
CID 154526955
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
CID 122502306
2-[4-[4-[difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
CID 134222816
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-2,3-difluoronaphthalene
CID 139853837
2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane
CID 122500682
4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 122500737
2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329721
2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane?
The IUPAC name of 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane (CID 122500758) is 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane.
What is the SMILES notation for 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane?
The canonical SMILES for 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane is CCOCCC1COC(c2ccc(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2)SC1.
What is the InChIKey of 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane?
The InChIKey is QJUIPENGXTVUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O3S/c1-2-27-8-7-13-11-28-20(30-12-13)14-3-5-16(18(23)9-14)21(25,26)29-15-4-6-17(22)19(24)10-15/h3-6,9-10,13,20H,2,7-8,11-12H2,1H3.
What are the key properties of 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane?
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane has a molecular weight of 448.45 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-5-(2-ethoxyethyl)-1,3-oxathiane is sourced from PubChem (CID 122500758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).