5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane

C17H22F2O2 — CID 20600018

IUPAC5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane
SMILESCCCC1OCC(c2ccc(CCC=C(F)F)cc2)CO1
InChIInChI=1S/C17H22F2O2/c1-2-4-17-20-11-15(12-21-17)14-9-7-13(8-10-14)5-3-6-16(18)19/h6-10,15,17H,2-5,11-12H2,1H3
InChIKeyZNONIYRPWVHCPZ-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.66
Rot. Bonds6

About 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane

5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane (PubChem CID 20600018) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane
PubChem CID20600018
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane
SMILESCCCC1OCC(c2ccc(CCC=C(F)F)cc2)CO1
InChIInChI=1S/C17H22F2O2/c1-2-4-17-20-11-15(12-21-17)14-9-7-13(8-10-14)5-3-6-16(18)19/h6-10,15,17H,2-5,11-12H2,1H3
InChIKeyZNONIYRPWVHCPZ-UHFFFAOYSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylpropionaldehyde dimethyl acetal
CID 62336
Acetaldehyde phenethyl propyl acetal
CID 61403
Phenyl acetaldehyde diisobutyl acetal
CID 71544
Phenylacetaldehyde diethyl acetal
CID 80584
Acetaldehyde butyl phenethyl acetal
CID 62876
1,1-Bis(phenethyloxy)ethane
CID 101592
Benzene, (2-(1-ethoxyethoxy)ethyl)-
CID 102849
1,3-Dioxane, 4,4,6-trimethyl-2-(phenylmethyl)-
CID 95266
Benzene, 1-(2,2-dimethoxyethyl)-4-methyl-
CID 162533
Benzene, [2,2-bis(3-methylbutoxy)ethyl]-
CID 109464
Cyclamen aldehyde dimethyl acetal
CID 64863
Cyclamen aldehyde diethyl acetal
CID 23534

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane?
The IUPAC name of 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane (CID 20600018) is 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane.
What is the SMILES notation for 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane?
The canonical SMILES for 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane is CCCC1OCC(c2ccc(CCC=C(F)F)cc2)CO1.
What is the InChIKey of 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane?
The InChIKey is ZNONIYRPWVHCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-2-4-17-20-11-15(12-21-17)14-9-7-13(8-10-14)5-3-6-16(18)19/h6-10,15,17H,2-5,11-12H2,1H3.
What are the key properties of 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane?
5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane has a molecular weight of 296.36 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane is sourced from PubChem (CID 20600018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).