2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane

C21H32F2O2 — CID 20656724

IUPAC2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCCCc2ccc(CCCCF)c(F)c2)OC1
InChIInChI=1S/C21H32F2O2/c1-2-7-18-15-24-21(25-16-18)10-4-3-8-17-11-12-19(20(23)14-17)9-5-6-13-22/h11-12,14,18,21H,2-10,13,15-16H2,1H3
InChIKeyAVQJJKBFGGDZHJ-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.62
Rot. Bonds11

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

2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane (PubChem CID 20656724) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane
PubChem CID20656724
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Name2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCCCc2ccc(CCCCF)c(F)c2)OC1
InChIInChI=1S/C21H32F2O2/c1-2-7-18-15-24-21(25-16-18)10-4-3-8-17-11-12-19(20(23)14-17)9-5-6-13-22/h11-12,14,18,21H,2-10,13,15-16H2,1H3
InChIKeyAVQJJKBFGGDZHJ-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.62
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

Phenyl acetaldehyde diisobutyl acetal
CID 71544
Benzene, [2,2-bis(3-methylbutoxy)ethyl]-
CID 109464
Cyclamen aldehyde dimethyl acetal
CID 64863
Cyclamen aldehyde diethyl acetal
CID 23534
Benzene, [2,2-bis[(3,7-dimethyl-6-octen-1-yl)oxy]ethyl]-
CID 106732
2-(8-(3-Phenyl-propoxy)-octyloxy)-tetrahydro-pyran
CID 66875177
1,3-Dioxane, 4,5,6-trimethyl-2-(phenylmethyl)-
CID 103385
Benzene, (2-(1-((3,7-dimethyl-6-octen-1-yl)oxy)-2-phenylethoxy)ethyl)-
CID 175231
2-[10-(3-Phenylpropoxy)decoxy]oxane
CID 164615846
2-[12-(3-Phenylpropoxy)dodecoxy]oxane
CID 164619614
1-(2,2-Diethoxyethyl)-4-fluorobenzene
CID 74453
5,5-Dimethyl-2-(1-phenylethyl)-1,3-dioxane
CID 97791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane (CID 20656724) is 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane is CCCC1COC(CCCCc2ccc(CCCCF)c(F)c2)OC1.
What is the InChIKey of 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane?
The InChIKey is AVQJJKBFGGDZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-2-7-18-15-24-21(25-16-18)10-4-3-8-17-11-12-19(20(23)14-17)9-5-6-13-22/h11-12,14,18,21H,2-10,13,15-16H2,1H3.
What are the key properties of 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane?
2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane has a molecular weight of 354.48 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).