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

C17H19F5O3 — CID 90180080

IUPAC2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(C(F)(F)OC(F)(F)F)cc2)OC1
InChIInChI=1S/C17H19F5O3/c1-2-3-4-5-12-10-23-15(24-11-12)13-6-8-14(9-7-13)16(18,19)25-17(20,21)22/h2-3,6-9,12,15H,4-5,10-11H2,1H3/b3-2+
InChIKeyJUTRXFOSXHYUTH-NSCUHMNNSA-N
MW366.33 g/mol
LogP5.29
Rot. Bonds6

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

2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 90180080) has the molecular formula C17H19F5O3 and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID90180080
Molecular FormulaC17H19F5O3
Molecular Weight366.33 g/mol
Exact Mass366.13
IUPAC Name2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(C(F)(F)OC(F)(F)F)cc2)OC1
InChIInChI=1S/C17H19F5O3/c1-2-3-4-5-12-10-23-15(24-11-12)13-6-8-14(9-7-13)16(18,19)25-17(20,21)22/h2-3,6-9,12,15H,4-5,10-11H2,1H3/b3-2+
InChIKeyJUTRXFOSXHYUTH-NSCUHMNNSA-N
XLogP5.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 90180080) is 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(C(F)(F)OC(F)(F)F)cc2)OC1.
What is the InChIKey of 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is JUTRXFOSXHYUTH-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H19F5O3/c1-2-3-4-5-12-10-23-15(24-11-12)13-6-8-14(9-7-13)16(18,19)25-17(20,21)22/h2-3,6-9,12,15H,4-5,10-11H2,1H3/b3-2+.
What are the key properties of 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 366.33 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 90180080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).