2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride

C22H28F4O3 — CID 158580223

IUPAC2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride
SMILESCCCc1ccc(C2COC(CCF)OC2)cc1.COc1ccc(F)cc1F.F
InChIInChI=1S/C15H21FO2.C7H6F2O.FH/c1-2-3-12-4-6-13(7-5-12)14-10-17-15(8-9-16)18-11-14;1-10-7-3-2-5(8)4-6(7)9;/h4-7,14-15H,2-3,8-11H2,1H3;2-4H,1H3;1H
InChIKeyHTDWOHPVXUGCTL-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.58
Rot. Bonds6

About 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride

2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride (PubChem CID 158580223) has the molecular formula C22H28F4O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride.

Molecular Properties

Compound Name2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride
PubChem CID158580223
Molecular FormulaC22H28F4O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride
SMILESCCCc1ccc(C2COC(CCF)OC2)cc1.COc1ccc(F)cc1F.F
InChIInChI=1S/C15H21FO2.C7H6F2O.FH/c1-2-3-12-4-6-13(7-5-12)14-10-17-15(8-9-16)18-11-14;1-10-7-3-2-5(8)4-6(7)9;/h4-7,14-15H,2-3,8-11H2,1H3;2-4H,1H3;1H
InChIKeyHTDWOHPVXUGCTL-UHFFFAOYSA-N
XLogP5.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(difluoromethoxy)-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 160926873
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
CID 67735765
1,3-difluorobenzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-propylbenzene
CID 160914684
3-(4-propylphenyl)oxetane
CID 130361103
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride
CID 158628335
N-[(4-cyclopropylphenyl)methyl]-4-fluoro-2-methoxyaniline
CID 79978801
1-(2-bromo-4-propylphenoxy)-2,4-difluorobenzene
CID 159889013
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxymethyl]oxirane
CID 97180114
1-fluoro-4-propylbenzene
CID 2737505
2,2-diethyl-3-(3-fluoro-4-methoxyphenyl)cyclobutan-1-one
CID 81415947

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride?
The IUPAC name of 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride (CID 158580223) is 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride.
What is the SMILES notation for 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride?
The canonical SMILES for 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride is CCCc1ccc(C2COC(CCF)OC2)cc1.COc1ccc(F)cc1F.F.
What is the InChIKey of 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride?
The InChIKey is HTDWOHPVXUGCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2.C7H6F2O.FH/c1-2-3-12-4-6-13(7-5-12)14-10-17-15(8-9-16)18-11-14;1-10-7-3-2-5(8)4-6(7)9;/h4-7,14-15H,2-3,8-11H2,1H3;2-4H,1H3;1H.
What are the key properties of 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride?
2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride has a molecular weight of 416.46 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-methoxybenzene;2-(2-fluoroethyl)-5-(4-propylphenyl)-1,3-dioxane;hydrofluoride is sourced from PubChem (CID 158580223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).