3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol

C24H21BrF4O4 — CID 14516954

IUPAC3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCOc1ccc(C(O)(COCc2ccc(F)c(Oc3ccc(Br)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H21BrF4O4/c1-2-32-19-8-4-17(5-9-19)23(30,24(27,28)29)15-31-14-16-3-12-21(26)22(13-16)33-20-10-6-18(25)7-11-20/h3-13,30H,2,14-15H2,1H3
InChIKeyGHDJACDSYHPBFM-UHFFFAOYSA-N
MW529.32 g/mol
LogP6.75
Rot. Bonds9

About 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol

3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 14516954) has the molecular formula C24H21BrF4O4 and a molecular weight of 529.32 g/mol. Its IUPAC name is 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID14516954
Molecular FormulaC24H21BrF4O4
Molecular Weight529.32 g/mol
Exact Mass528.06
IUPAC Name3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCOc1ccc(C(O)(COCc2ccc(F)c(Oc3ccc(Br)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H21BrF4O4/c1-2-32-19-8-4-17(5-9-19)23(30,24(27,28)29)15-31-14-16-3-12-21(26)22(13-16)33-20-10-6-18(25)7-11-20/h3-13,30H,2,14-15H2,1H3
InChIKeyGHDJACDSYHPBFM-UHFFFAOYSA-N
XLogP6.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.32
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

Benzene, 1-(4-bromophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067123
Benzene, 1-(4-bromophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067137
Benzene, 1-(4-bromophenoxy)-3-((2-(3-(trifluoromethyl)phenyl)-2-methylpropoxy)methyl)-
CID 3067148
Benzene, 1-(4-bromophenoxy)-3-((2-(4-ethoxyphenyl)-2-methylpropoxy)methyl)-
CID 3067170
Benzene, 2-(4-bromophenoxy)-4-((2-(4-ethoxyphenyl)-2-methylprpoxy)methyl)-1-fluoro-
CID 3068499
(1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 71574101
[2-Bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methanol
CID 1282746
Rac 1,1,1,3,3,3-hexafluoro-2-{4-[2-(4-hydroxymethyl-phenoxy)-1-phenyl-ethoxy]-phenyl}-propan-2-ol
CID 11648771
1,1,1-Trifluoro-2-(4-ethoxyphenyl)-3-(3-phenoxy-4-fluorobenzyloxy)propan-2-ol
CID 13880758
2-(4-Ethoxyphenyl)-3,3,3-trifluoropropyl 3-(4-bromophenoxy)benzyl ether
CID 14053989
(RS)-1,1,1-trifluoro-2-(3,5-difluoro-4-ethoxyphenyl)-3-(3-phenoxybenzyloxy)propan-2-ol
CID 14182038
2-(4-Ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol
CID 14182043

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol (CID 14516954) is 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol is CCOc1ccc(C(O)(COCc2ccc(F)c(Oc3ccc(Br)cc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is GHDJACDSYHPBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF4O4/c1-2-32-19-8-4-17(5-9-19)23(30,24(27,28)29)15-31-14-16-3-12-21(26)22(13-16)33-20-10-6-18(25)7-11-20/h3-13,30H,2,14-15H2,1H3.
What are the key properties of 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 529.32 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 14516954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).