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

C16H19F3O3 — CID 19436901

IUPAC1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H19F3O3/c17-16(18,19)13-3-1-2-12(10-13)14(20)11-4-6-15(7-5-11)21-8-9-22-15/h1-3,10-11,14,20H,4-9H2
InChIKeyPDUGSCXYDRMIPY-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.67
Rot. Bonds2

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

1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol (PubChem CID 19436901) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol
PubChem CID19436901
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H19F3O3/c17-16(18,19)13-3-1-2-12(10-13)14(20)11-4-6-15(7-5-11)21-8-9-22-15/h1-3,10-11,14,20H,4-9H2
InChIKeyPDUGSCXYDRMIPY-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
piperidin-4-yl-[3-(trifluoromethyl)phenyl]methanol
CID 11392289
(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 112756156
piperidin-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 23467209
1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 79963910
N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811328
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-4-methylcyclohexan-1-ol
CID 103452414
(R)-cyclobutyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206809
(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 97009437
3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol
CID 59652784
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-ol
CID 103452078
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol (CID 19436901) is 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol is OC(c1cccc(C(F)(F)F)c1)C1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol?
The InChIKey is PDUGSCXYDRMIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c17-16(18,19)13-3-1-2-12(10-13)14(20)11-4-6-15(7-5-11)21-8-9-22-15/h1-3,10-11,14,20H,4-9H2.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol?
1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol has a molecular weight of 316.32 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 19436901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).