2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane

C18H23F5O2 — CID 20656707

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCCCc2cc(F)c(C(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C18H23F5O2/c1-2-5-13-10-24-16(25-11-13)7-4-3-6-12-8-14(19)17(15(20)9-12)18(21,22)23/h8-9,13,16H,2-7,10-11H2,1H3
InChIKeyCHSWCTKKQTVQRF-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.49
Rot. Bonds7

About 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane (PubChem CID 20656707) has the molecular formula C18H23F5O2 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane
PubChem CID20656707
Molecular FormulaC18H23F5O2
Molecular Weight366.37 g/mol
Exact Mass366.16
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCCCc2cc(F)c(C(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C18H23F5O2/c1-2-5-13-10-24-16(25-11-13)7-4-3-6-12-8-14(19)17(15(20)9-12)18(21,22)23/h8-9,13,16H,2-7,10-11H2,1H3
InChIKeyCHSWCTKKQTVQRF-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclamen aldehyde diethyl acetal
CID 23534
5,5-Dimethyl-2-(2-phenylethyl)-1,3-dioxane
CID 228928
4,4,6-Trimethyl-2-(1-methyl-2-(4-(1-methylethyl)phenyl)ethyl)-1,3-dioxane
CID 11971365
Benzene, 1-(3,3-diethoxy-2-methylpropyl)-4-methyl-
CID 44153908
2-[3-(4-Fluorophenyl)propoxy]oxane
CID 85908794
1-(4,4-Diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene
CID 134960944
4-[[4-(1,1-Difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane
CID 135013096
1-(4,4-Diethoxybutyl)-3,5-bis(trifluoromethyl)benzene
CID 135061838
3,3-Bis(2,2,2-trifluoroethoxy)propylbenzene
CID 162401751
1-(3,3-Diethoxyprop-1-en-2-yl)-4-(trifluoromethyl)benzene
CID 162410450
3-[1-[2-(4,4,5,5,5-Pentafluoropentoxy)ethoxy]ethoxy]propylbenzene
CID 164669871
7,9,11-Trimethyl-3-(2-phenylethyl)-2,4-dioxaspiro[5.5]undec-8-ene
CID 2855152

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane (CID 20656707) is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane is CCCC1COC(CCCCc2cc(F)c(C(F)(F)F)c(F)c2)OC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane?
The InChIKey is CHSWCTKKQTVQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O2/c1-2-5-13-10-24-16(25-11-13)7-4-3-6-12-8-14(19)17(15(20)9-12)18(21,22)23/h8-9,13,16H,2-7,10-11H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane?
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane has a molecular weight of 366.37 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).