2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane

C22H22BrF5O2 — CID 87295165

IUPAC2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(Br)c(F)c3)c(F)c2C(F)F)OC1
InChIInChI=1S/C22H22BrF5O2/c1-2-3-4-5-12-10-29-22(30-11-12)15-7-6-14(20(26)18(15)21(27)28)13-8-16(24)19(23)17(25)9-13/h6-9,12,21-22H,2-5,10-11H2,1H3
InChIKeyXYWDICQYYHQYFF-UHFFFAOYSA-N
MW493.31 g/mol
LogP7.71
Rot. Bonds7

About 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 87295165) has the molecular formula C22H22BrF5O2 and a molecular weight of 493.31 g/mol. Its IUPAC name is 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID87295165
Molecular FormulaC22H22BrF5O2
Molecular Weight493.31 g/mol
Exact Mass492.07
IUPAC Name2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(Br)c(F)c3)c(F)c2C(F)F)OC1
InChIInChI=1S/C22H22BrF5O2/c1-2-3-4-5-12-10-29-22(30-11-12)15-7-6-14(20(26)18(15)21(27)28)13-8-16(24)19(23)17(25)9-13/h6-9,12,21-22H,2-5,10-11H2,1H3
InChIKeyXYWDICQYYHQYFF-UHFFFAOYSA-N
XLogP7.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 57.71
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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Related Compounds

2-(4-Bromophenyl)-5-hexyl-1,3-dioxane
CID 4370247
(Z)-2-(4-(2-bromo-5-methylstyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713794
2-(4-Bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
CID 18655357
2-(4'-Bromo-3',5'-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
2-(4'-Bromo-3',5'-difluorophenyl)-5-(4'-propylcyclohexyl)-1,3-dioxane
CID 18961533
2-[4-(4-Fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane
CID 18985429
2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane
CID 19019219
2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 19019228
5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane
CID 19019251
2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
CID 19019254
2-(4'-Bromo-3'-fluorophenyl)-5-[2'-(trans-4"-butylcyclohexyl)ethyl]-1,3-dioxane
CID 19738720
2-(4'-Bromo-3'-fluorophenyl)-5-(trans-4'-propylcyclohexyl)-1,3-dioxane
CID 19738725

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 87295165) is 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(Br)c(F)c3)c(F)c2C(F)F)OC1.
What is the InChIKey of 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is XYWDICQYYHQYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF5O2/c1-2-3-4-5-12-10-29-22(30-11-12)15-7-6-14(20(26)18(15)21(27)28)13-8-16(24)19(23)17(25)9-13/h6-9,12,21-22H,2-5,10-11H2,1H3.
What are the key properties of 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 493.31 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 87295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).