8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane

C21H28F2O2 — CID 58058651

IUPAC8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(C2CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O2/c1-14-2-7-18(20(23)19(14)22)17-5-3-15(4-6-17)16-8-10-21(11-9-16)24-12-13-25-21/h2,7,15-17H,3-6,8-13H2,1H3
InChIKeyCROFCSIWPSSBDU-UHFFFAOYSA-N
MW350.45 g/mol
LogP5.48
Rot. Bonds2

About 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane

8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 58058651) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
PubChem CID58058651
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(C2CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O2/c1-14-2-7-18(20(23)19(14)22)17-5-3-15(4-6-17)16-8-10-21(11-9-16)24-12-13-25-21/h2,7,15-17H,3-6,8-13H2,1H3
InChIKeyCROFCSIWPSSBDU-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane (CID 58058651) is 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane is Cc1ccc(C2CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F.
What is the InChIKey of 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is CROFCSIWPSSBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O2/c1-14-2-7-18(20(23)19(14)22)17-5-3-15(4-6-17)16-8-10-21(11-9-16)24-12-13-25-21/h2,7,15-17H,3-6,8-13H2,1H3.
What are the key properties of 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 350.45 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 58058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).