2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol

C22H17BrF4O3 — CID 14516951

IUPAC2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol
SMILESOC(COCc1ccc(F)c(Oc2ccccc2)c1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H17BrF4O3/c23-17-9-7-16(8-10-17)21(28,22(25,26)27)14-29-13-15-6-11-19(24)20(12-15)30-18-4-2-1-3-5-18/h1-12,28H,13-14H2
InChIKeyXAATVJSQBRTPBC-UHFFFAOYSA-N
MW485.27 g/mol
LogP6.35
Rot. Bonds7

About 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol

2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol (PubChem CID 14516951) has the molecular formula C22H17BrF4O3 and a molecular weight of 485.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol
PubChem CID14516951
Molecular FormulaC22H17BrF4O3
Molecular Weight485.27 g/mol
Exact Mass484.03
IUPAC Name2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol
SMILESOC(COCc1ccc(F)c(Oc2ccccc2)c1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H17BrF4O3/c23-17-9-7-16(8-10-17)21(28,22(25,26)27)14-29-13-15-6-11-19(24)20(12-15)30-18-4-2-1-3-5-18/h1-12,28H,13-14H2
InChIKeyXAATVJSQBRTPBC-UHFFFAOYSA-N
XLogP6.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.27
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

4-[[2-chloro-3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516994
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
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
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
4-[[2-(4-ethoxyphenyl)-3,3,3-trifluoro-2-methoxypropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516985
3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-ol
CID 14516963
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol (CID 14516951) is 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol is OC(COCc1ccc(F)c(Oc2ccccc2)c1)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol?
The InChIKey is XAATVJSQBRTPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF4O3/c23-17-9-7-16(8-10-17)21(28,22(25,26)27)14-29-13-15-6-11-19(24)20(12-15)30-18-4-2-1-3-5-18/h1-12,28H,13-14H2.
What are the key properties of 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol?
2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol has a molecular weight of 485.27 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 14516951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).