2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C16H19F3O2 — CID 70950758

IUPAC2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2cc(F)c(CF)c(F)c2)OC1
InChIInChI=1S/C16H19F3O2/c1-2-3-4-5-11-9-20-16(21-10-11)12-6-14(18)13(8-17)15(19)7-12/h2-3,6-7,11,16H,4-5,8-10H2,1H3/b3-2+
InChIKeyLRGSAIPWKATIHM-NSCUHMNNSA-N
MW300.32 g/mol
LogP4.45
Rot. Bonds5

About 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 70950758) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID70950758
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2cc(F)c(CF)c(F)c2)OC1
InChIInChI=1S/C16H19F3O2/c1-2-3-4-5-11-9-20-16(21-10-11)12-6-14(18)13(8-17)15(19)7-12/h2-3,6-7,11,16H,4-5,8-10H2,1H3/b3-2+
InChIKeyLRGSAIPWKATIHM-NSCUHMNNSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20653916
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 22876128
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858013
2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 123933540
2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 90180080
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734651
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734960
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 77344786
1,3-difluoro-2-(fluoromethyl)-5-[4-[(E)-6,6,6-trifluorohex-3-enyl]cyclohexyl]benzene
CID 19695580

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 70950758) is 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2cc(F)c(CF)c(F)c2)OC1.
What is the InChIKey of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is LRGSAIPWKATIHM-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-2-3-4-5-11-9-20-16(21-10-11)12-6-14(18)13(8-17)15(19)7-12/h2-3,6-7,11,16H,4-5,8-10H2,1H3/b3-2+.
What are the key properties of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 300.32 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 70950758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).