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

C21H21F5O2 — CID 118593455

IUPAC2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C21H21F5O2/c1-2-3-4-5-12-10-27-21(28-11-12)15-7-6-14(18(24)19(15)25)13-8-16(22)20(26)17(23)9-13/h6-9,12,21H,2-5,10-11H2,1H3
InChIKeyMQUPEOFACJJUQE-UHFFFAOYSA-N
MW400.39 g/mol
LogP6.29
Rot. Bonds6

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

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane (PubChem CID 118593455) has the molecular formula C21H21F5O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
PubChem CID118593455
Molecular FormulaC21H21F5O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Name2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C21H21F5O2/c1-2-3-4-5-12-10-27-21(28-11-12)15-7-6-14(18(24)19(15)25)13-8-16(22)20(26)17(23)9-13/h6-9,12,21H,2-5,10-11H2,1H3
InChIKeyMQUPEOFACJJUQE-UHFFFAOYSA-N
XLogP6.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 56.29
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 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane (CID 118593455) is 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)OC1.
What is the InChIKey of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane?
The InChIKey is MQUPEOFACJJUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O2/c1-2-3-4-5-12-10-27-21(28-11-12)15-7-6-14(18(24)19(15)25)13-8-16(22)20(26)17(23)9-13/h6-9,12,21H,2-5,10-11H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane?
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane has a molecular weight of 400.39 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 118593455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).