5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane

C22H25F3O2 — CID 19818153

IUPAC5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
SMILESCCCCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/C22H25F3O2/c1-2-3-4-5-6-15-13-26-22(27-14-15)17-9-7-16(8-10-17)18-11-19(23)21(25)20(24)12-18/h7-12,15,22H,2-6,13-14H2,1H3
InChIKeyWHHBADKYCKDSSL-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.40
Rot. Bonds7

About 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane

5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane (PubChem CID 19818153) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
PubChem CID19818153
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
SMILESCCCCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/C22H25F3O2/c1-2-3-4-5-6-15-13-26-22(27-14-15)17-9-7-16(8-10-17)18-11-19(23)21(25)20(24)12-18/h7-12,15,22H,2-6,13-14H2,1H3
InChIKeyWHHBADKYCKDSSL-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane (CID 19818153) is 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane is CCCCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1.
What is the InChIKey of 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
The InChIKey is WHHBADKYCKDSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2/c1-2-3-4-5-6-15-13-26-22(27-14-15)17-9-7-16(8-10-17)18-11-19(23)21(25)20(24)12-18/h7-12,15,22H,2-6,13-14H2,1H3.
What are the key properties of 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane has a molecular weight of 378.43 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 19818153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).