2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane

C19H18F4O2 — CID 18985429

IUPAC2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane
SMILESFc1ccc(-c2ccc(C3OCC(CCC(F)(F)F)CO3)cc2)cc1
InChIInChI=1S/C19H18F4O2/c20-17-7-5-15(6-8-17)14-1-3-16(4-2-14)18-24-11-13(12-25-18)9-10-19(21,22)23/h1-8,13,18H,9-12H2
InChIKeyDIIVIZDOGFITPX-UHFFFAOYSA-N
MW354.34 g/mol
LogP5.50
Rot. Bonds4

About 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane

2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane (PubChem CID 18985429) has the molecular formula C19H18F4O2 and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane
PubChem CID18985429
Molecular FormulaC19H18F4O2
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Name2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane
SMILESFc1ccc(-c2ccc(C3OCC(CCC(F)(F)F)CO3)cc2)cc1
InChIInChI=1S/C19H18F4O2/c20-17-7-5-15(6-8-17)14-1-3-16(4-2-14)18-24-11-13(12-25-18)9-10-19(21,22)23/h1-8,13,18H,9-12H2
InChIKeyDIIVIZDOGFITPX-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175730
1,3-Dioxane, 4,4,6-trimethyl-2-(4-(1-methylethyl)phenyl)-
CID 97844
2-(4-Propan-2-ylphenyl)-1,3-dioxane
CID 242146
2-(3,4,5-Trifluorophenyl)-5-pentyl-1,3-dioxane
CID 15176851
3DotFP
CID 19818189
3DxtFB
CID 118634225
2DxtFB
CID 118634230
3DxteFB
CID 118640020
[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol
CID 18419710

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane (CID 18985429) is 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane is Fc1ccc(-c2ccc(C3OCC(CCC(F)(F)F)CO3)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane?
The InChIKey is DIIVIZDOGFITPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O2/c20-17-7-5-15(6-8-17)14-1-3-16(4-2-14)18-24-11-13(12-25-18)9-10-19(21,22)23/h1-8,13,18H,9-12H2.
What are the key properties of 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane?
2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane has a molecular weight of 354.34 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenyl]-5-(3,3,3-trifluoropropyl)-1,3-dioxane is sourced from PubChem (CID 18985429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).