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

C19H18F4O2 — CID 54250531

IUPAC2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C19H18F4O2/c1-2-3-11-9-24-19(25-10-11)12-4-5-14(15(20)6-12)13-7-16(21)18(23)17(22)8-13/h4-8,11,19H,2-3,9-10H2,1H3
InChIKeyQWKLAXRYUGIUOS-UHFFFAOYSA-N
MW354.34 g/mol
LogP5.37
Rot. Bonds4

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

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane (PubChem CID 54250531) has the molecular formula C19H18F4O2 and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
PubChem CID54250531
Molecular FormulaC19H18F4O2
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C19H18F4O2/c1-2-3-11-9-24-19(25-10-11)12-4-5-14(15(20)6-12)13-7-16(21)18(23)17(22)8-13/h4-8,11,19H,2-3,9-10H2,1H3
InChIKeyQWKLAXRYUGIUOS-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.34
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
CID 159227680
2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 58077370
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 59329941
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
CID 122500762
4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282603
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 134222335
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane
CID 58077498
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane (CID 54250531) is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane?
The InChIKey is QWKLAXRYUGIUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O2/c1-2-3-11-9-24-19(25-10-11)12-4-5-14(15(20)6-12)13-7-16(21)18(23)17(22)8-13/h4-8,11,19H,2-3,9-10H2,1H3.
What are the key properties of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane?
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane has a molecular weight of 354.34 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 54250531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).