[4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol

C16H19F3O3 — CID 57048368

IUPAC[4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol
SMILESOCc1ccc(C2CCC3(CC2)OCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O3/c17-16(18,19)14-9-11(10-20)1-2-13(14)12-3-5-15(6-4-12)21-7-8-22-15/h1-2,9,12,20H,3-8,10H2
InChIKeyATFZASZIFCCKRM-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.60
Rot. Bonds2

About [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol

[4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol (PubChem CID 57048368) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol
PubChem CID57048368
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name[4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol
SMILESOCc1ccc(C2CCC3(CC2)OCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O3/c17-16(18,19)14-9-11(10-20)1-2-13(14)12-3-5-15(6-4-12)21-7-8-22-15/h1-2,9,12,20H,3-8,10H2
InChIKeyATFZASZIFCCKRM-UHFFFAOYSA-N
XLogP3.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol (CID 57048368) is [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol is OCc1ccc(C2CCC3(CC2)OCCO3)c(C(F)(F)F)c1.
What is the InChIKey of [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol?
The InChIKey is ATFZASZIFCCKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c17-16(18,19)14-9-11(10-20)1-2-13(14)12-3-5-15(6-4-12)21-7-8-22-15/h1-2,9,12,20H,3-8,10H2.
What are the key properties of [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol?
[4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol has a molecular weight of 316.32 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 57048368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).