8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane

C21H29FO2 — CID 70797586

IUPAC8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane
SMILESCC1CCC(c2ccc(C3CCC4(CC3)OCCO4)c(F)c2)CC1
InChIInChI=1S/C21H29FO2/c1-15-2-4-16(5-3-15)18-6-7-19(20(22)14-18)17-8-10-21(11-9-17)23-12-13-24-21/h6-7,14-17H,2-5,8-13H2,1H3
InChIKeyQLLWHOQOOLROMS-UHFFFAOYSA-N
MW332.46 g/mol
LogP5.52
Rot. Bonds2

About 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane

8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 70797586) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane
PubChem CID70797586
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane
SMILESCC1CCC(c2ccc(C3CCC4(CC3)OCCO4)c(F)c2)CC1
InChIInChI=1S/C21H29FO2/c1-15-2-4-16(5-3-15)18-6-7-19(20(22)14-18)17-8-10-21(11-9-17)23-12-13-24-21/h6-7,14-17H,2-5,8-13H2,1H3
InChIKeyQLLWHOQOOLROMS-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane (CID 70797586) is 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane is CC1CCC(c2ccc(C3CCC4(CC3)OCCO4)c(F)c2)CC1.
What is the InChIKey of 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is QLLWHOQOOLROMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO2/c1-15-2-4-16(5-3-15)18-6-7-19(20(22)14-18)17-8-10-21(11-9-17)23-12-13-24-21/h6-7,14-17H,2-5,8-13H2,1H3.
What are the key properties of 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane?
8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 332.46 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 70797586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).