1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol

C21H28F2O3 — CID 58058754

IUPAC1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol
SMILESCc1ccc(C2(O)CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O3/c1-14-2-3-17(19(23)18(14)22)20(24)8-4-15(5-9-20)16-6-10-21(11-7-16)25-12-13-26-21/h2-3,15-16,24H,4-13H2,1H3
InChIKeyFZSWLBOIKICBCF-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.58
Rot. Bonds2

About 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol

1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol (PubChem CID 58058754) has the molecular formula C21H28F2O3 and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol
PubChem CID58058754
Molecular FormulaC21H28F2O3
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol
SMILESCc1ccc(C2(O)CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O3/c1-14-2-3-17(19(23)18(14)22)20(24)8-4-15(5-9-20)16-6-10-21(11-7-16)25-12-13-26-21/h2-3,15-16,24H,4-13H2,1H3
InChIKeyFZSWLBOIKICBCF-UHFFFAOYSA-N
XLogP4.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol (CID 58058754) is 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol is Cc1ccc(C2(O)CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol?
The InChIKey is FZSWLBOIKICBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O3/c1-14-2-3-17(19(23)18(14)22)20(24)8-4-15(5-9-20)16-6-10-21(11-7-16)25-12-13-26-21/h2-3,15-16,24H,4-13H2,1H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol?
1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol has a molecular weight of 366.45 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol is sourced from PubChem (CID 58058754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).