2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol

C25H26F6O4 — CID 149431985

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol
SMILESOCC(OCC1(c2ccccc2)CCC2(CC1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6O4/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)21(15-32)33-16-22(18-4-2-1-3-5-18)6-8-23(9-7-22)34-10-11-35-23/h1-5,12-14,21,32H,6-11,15-16H2
InChIKeyHOKWALGVLVDABV-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.03
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol

2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol (PubChem CID 149431985) has the molecular formula C25H26F6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol
PubChem CID149431985
Molecular FormulaC25H26F6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol
SMILESOCC(OCC1(c2ccccc2)CCC2(CC1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6O4/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)21(15-32)33-16-22(18-4-2-1-3-5-18)6-8-23(9-7-22)34-10-11-35-23/h1-5,12-14,21,32H,6-11,15-16H2
InChIKeyHOKWALGVLVDABV-UHFFFAOYSA-N
XLogP6.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135890944
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]acetamide
CID 23204459
methyl 1-[(2-aminoacetyl)amino]-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylate
CID 58238861
8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 58633759
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid
CID 157369731
4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane
CID 158179702
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
CID 90221589

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol (CID 149431985) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol is OCC(OCC1(c2ccccc2)CCC2(CC1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol?
The InChIKey is HOKWALGVLVDABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6O4/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)21(15-32)33-16-22(18-4-2-1-3-5-18)6-8-23(9-7-22)34-10-11-35-23/h1-5,12-14,21,32H,6-11,15-16H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol?
2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol has a molecular weight of 504.47 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol is sourced from PubChem (CID 149431985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).