2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene

C22H20F4O2S — CID 70453848

IUPAC2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1cc(C(F)(F)F)cs1
InChIInChI=1S/C22H20F4O2S/c1-21(2,20-11-16(13-29-20)22(24,25)26)14-27-12-15-8-9-18(23)19(10-15)28-17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3
InChIKeyHEUZBAIDJMUEKP-UHFFFAOYSA-N
MW424.46 g/mol
LogP7.19
Rot. Bonds7

About 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene

2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene (PubChem CID 70453848) has the molecular formula C22H20F4O2S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
PubChem CID70453848
Molecular FormulaC22H20F4O2S
Molecular Weight424.46 g/mol
Exact Mass424.11
IUPAC Name2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1cc(C(F)(F)F)cs1
InChIInChI=1S/C22H20F4O2S/c1-21(2,20-11-16(13-29-20)22(24,25)26)14-27-12-15-8-9-18(23)19(10-15)28-17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3
InChIKeyHEUZBAIDJMUEKP-UHFFFAOYSA-N
XLogP7.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
4-[[2-chloro-3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516994
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
CID 15582677
5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine
CID 139608587

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene?
The IUPAC name of 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene (CID 70453848) is 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene.
What is the SMILES notation for 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene?
The canonical SMILES for 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene is CC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1cc(C(F)(F)F)cs1.
What is the InChIKey of 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene?
The InChIKey is HEUZBAIDJMUEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4O2S/c1-21(2,20-11-16(13-29-20)22(24,25)26)14-27-12-15-8-9-18(23)19(10-15)28-17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3.
What are the key properties of 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene?
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene has a molecular weight of 424.46 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene is sourced from PubChem (CID 70453848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).