8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane

C23H25F3O3 — CID 57086314

IUPAC8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)c1cc(COCc2ccccc2)ccc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C23H25F3O3/c24-23(25,26)21-14-18(16-27-15-17-4-2-1-3-5-17)6-7-20(21)19-8-10-22(11-9-19)28-12-13-29-22/h1-7,14,19H,8-13,15-16H2
InChIKeyCJGNBXPDEUMXHA-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.82
Rot. Bonds5

About 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane

8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 57086314) has the molecular formula C23H25F3O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane
PubChem CID57086314
Molecular FormulaC23H25F3O3
Molecular Weight406.44 g/mol
Exact Mass406.18
IUPAC Name8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)c1cc(COCc2ccccc2)ccc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C23H25F3O3/c24-23(25,26)21-14-18(16-27-15-17-4-2-1-3-5-17)6-7-20(21)19-8-10-22(11-9-19)28-12-13-29-22/h1-7,14,19H,8-13,15-16H2
InChIKeyCJGNBXPDEUMXHA-UHFFFAOYSA-N
XLogP5.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dioxolane, 2,4-dimethyl-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-
CID 3034278
1,3-Dioxolane, 2,4-dimethyl-2-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-
CID 19912837
CID 57556409
CID 57556409
3-[4-[3-(Trifluoromethyl)phenyl]phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72206181
2,2-Bis(4-methylphenyl)-1,3-dioxolane
CID 53996432
8-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-8-phenyl-1,4-dioxaspiro[4.5]decane
CID 10183920
2-Phenyl-2-(O-tolyl)-1,3-dioxolane
CID 3492377
2-Anthracen-9-YL-(1,3)dioxolane
CID 4060722
2-[1,1'-Biphenyl]-4-yl-2-vinyl-1,3-dioxolane
CID 383347
4-Ethyl-2-(2-naphthyl)-2-vinyl-1,3-dioxolane
CID 383349
8-[4-(2,3-Difluorophenyl)phenyl]-1,4-dioxaspiro[4.5]decane
CID 11045760
5,6-diphenyl-4-(trifluoromethyl)spiro[1H-2-benzofuran-3,1'-cyclohexane]
CID 46187652

Frequently Asked Questions

What is the IUPAC name of 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane (CID 57086314) is 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane is FC(F)(F)c1cc(COCc2ccccc2)ccc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is CJGNBXPDEUMXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O3/c24-23(25,26)21-14-18(16-27-15-17-4-2-1-3-5-17)6-7-20(21)19-8-10-22(11-9-19)28-12-13-29-22/h1-7,14,19H,8-13,15-16H2.
What are the key properties of 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane?
8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 406.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 57086314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).