2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane

C21H31FO2 — CID 18344202

IUPAC2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(C3CCC(CCF)CC3)cc2)OC1
InChIInChI=1S/C21H31FO2/c1-2-3-17-14-23-21(24-15-17)20-10-8-19(9-11-20)18-6-4-16(5-7-18)12-13-22/h8-11,16-18,21H,2-7,12-15H2,1H3
InChIKeyRTLYGCZSPHJJSA-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.78
Rot. Bonds6

About 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane

2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane (PubChem CID 18344202) has the molecular formula C21H31FO2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane
PubChem CID18344202
Molecular FormulaC21H31FO2
Molecular Weight334.48 g/mol
Exact Mass334.23
IUPAC Name2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(C3CCC(CCF)CC3)cc2)OC1
InChIInChI=1S/C21H31FO2/c1-2-3-17-14-23-21(24-15-17)20-10-8-19(9-11-20)18-6-4-16(5-7-18)12-13-22/h8-11,16-18,21H,2-7,12-15H2,1H3
InChIKeyRTLYGCZSPHJJSA-UHFFFAOYSA-N
XLogP5.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane (CID 18344202) is 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(C3CCC(CCF)CC3)cc2)OC1.
What is the InChIKey of 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The InChIKey is RTLYGCZSPHJJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO2/c1-2-3-17-14-23-21(24-15-17)20-10-8-19(9-11-20)18-6-4-16(5-7-18)12-13-22/h8-11,16-18,21H,2-7,12-15H2,1H3.
What are the key properties of 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane has a molecular weight of 334.48 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).