1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane

C24H26F6O4 — CID 90811057

IUPAC1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)OC1.Cc1c(F)cc(OCF)cc1F
InChIInChI=1S/C16H19F3O3.C8H7F3O/c1-9-2-3-14(20-6-9)11-7-21-16(22-8-11)10-4-12(17)15(19)13(18)5-10;1-5-7(10)2-6(12-4-9)3-8(5)11/h4-5,9,11,14,16H,2-3,6-8H2,1H3;2-3H,4H2,1H3
InChIKeyPJOKETDDCSPMOZ-UHFFFAOYSA-N
MW492.46 g/mol
LogP6.16
Rot. Bonds4

About 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane

1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane (PubChem CID 90811057) has the molecular formula C24H26F6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
PubChem CID90811057
Molecular FormulaC24H26F6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)OC1.Cc1c(F)cc(OCF)cc1F
InChIInChI=1S/C16H19F3O3.C8H7F3O/c1-9-2-3-14(20-6-9)11-7-21-16(22-8-11)10-4-12(17)15(19)13(18)5-10;1-5-7(10)2-6(12-4-9)3-8(5)11/h4-5,9,11,14,16H,2-3,6-8H2,1H3;2-3H,4H2,1H3
InChIKeyPJOKETDDCSPMOZ-UHFFFAOYSA-N
XLogP6.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The IUPAC name of 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane (CID 90811057) is 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane.
What is the SMILES notation for 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The canonical SMILES for 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane is CC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)OC1.Cc1c(F)cc(OCF)cc1F.
What is the InChIKey of 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The InChIKey is PJOKETDDCSPMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3.C8H7F3O/c1-9-2-3-14(20-6-9)11-7-21-16(22-8-11)10-4-12(17)15(19)13(18)5-10;1-5-7(10)2-6(12-4-9)3-8(5)11/h4-5,9,11,14,16H,2-3,6-8H2,1H3;2-3H,4H2,1H3.
What are the key properties of 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane has a molecular weight of 492.46 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane is sourced from PubChem (CID 90811057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).