1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene

C23H18F6O2 — CID 88526871

IUPAC1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
SMILESFC(F)(F)c1ccc([C@@H](COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H18F6O2/c24-22(25,26)18-11-9-17(10-12-18)21(23(27,28)29)15-30-14-16-5-4-8-20(13-16)31-19-6-2-1-3-7-19/h1-13,21H,14-15H2/t21-/m1/s1
InChIKeySTYZCHSPBCCNMH-OAQYLSRUSA-N
MW440.38 g/mol
LogP7.36
Rot. Bonds7

About 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene

1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene (PubChem CID 88526871) has the molecular formula C23H18F6O2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene.

Molecular Properties

Compound Name1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
PubChem CID88526871
Molecular FormulaC23H18F6O2
Molecular Weight440.38 g/mol
Exact Mass440.12
IUPAC Name1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
SMILESFC(F)(F)c1ccc([C@@H](COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H18F6O2/c24-22(25,26)18-11-9-17(10-12-18)21(23(27,28)29)15-30-14-16-5-4-8-20(13-16)31-19-6-2-1-3-7-19/h1-13,21H,14-15H2/t21-/m1/s1
InChIKeySTYZCHSPBCCNMH-OAQYLSRUSA-N
XLogP7.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-4-[1,1,1-trifluoro-3-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]propan-2-yl]benzene
CID 14580816
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene
CID 54487108
1-phenoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 91805474
5-[3,3,3-trifluoro-2-[(3-phenoxyphenyl)methoxymethyl]propoxy]-2,3-dihydro-1H-indene
CID 14500179
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
CID 70229700
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
(2S)-N-methyl-1-[3-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 174662379
1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene
CID 21282141
1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 14517006
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene
CID 151658047

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene?
The IUPAC name of 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene (CID 88526871) is 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene.
What is the SMILES notation for 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene?
The canonical SMILES for 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene is FC(F)(F)c1ccc([C@@H](COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene?
The InChIKey is STYZCHSPBCCNMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18F6O2/c24-22(25,26)18-11-9-17(10-12-18)21(23(27,28)29)15-30-14-16-5-4-8-20(13-16)31-19-6-2-1-3-7-19/h1-13,21H,14-15H2/t21-/m1/s1.
What are the key properties of 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene?
1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene has a molecular weight of 440.38 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene is sourced from PubChem (CID 88526871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).