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

C21H31FO3 — CID 118593949

IUPAC2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(C3CCC(OCC)CC3)cc2)OC1
InChIInChI=1S/C21H31FO3/c1-3-13-21(22)14-24-20(25-15-21)18-7-5-16(6-8-18)17-9-11-19(12-10-17)23-4-2/h5-8,17,19-20H,3-4,9-15H2,1-2H3
InChIKeyNNTUOBJEAKKZPM-UHFFFAOYSA-N
MW350.47 g/mol
LogP5.30
Rot. Bonds6

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

2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118593949) has the molecular formula C21H31FO3 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118593949
Molecular FormulaC21H31FO3
Molecular Weight350.47 g/mol
Exact Mass350.23
IUPAC Name2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(C3CCC(OCC)CC3)cc2)OC1
InChIInChI=1S/C21H31FO3/c1-3-13-21(22)14-24-20(25-15-21)18-7-5-16(6-8-18)17-9-11-19(12-10-17)23-4-2/h5-8,17,19-20H,3-4,9-15H2,1-2H3
InChIKeyNNTUOBJEAKKZPM-UHFFFAOYSA-N
XLogP5.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118593949) is 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(c2ccc(C3CCC(OCC)CC3)cc2)OC1.
What is the InChIKey of 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is NNTUOBJEAKKZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO3/c1-3-13-21(22)14-24-20(25-15-21)18-7-5-16(6-8-18)17-9-11-19(12-10-17)23-4-2/h5-8,17,19-20H,3-4,9-15H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 350.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).