1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol

C26H17Br2F3O3 — CID 10438461

IUPAC1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Oc2ccc(Br)cc2)cc1)(c1ccc(Oc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H17Br2F3O3/c27-19-5-13-23(14-6-19)33-21-9-1-17(2-10-21)25(32,26(29,30)31)18-3-11-22(12-4-18)34-24-15-7-20(28)8-16-24/h1-16,32H
InChIKeyLTVRFHCXHMJKBM-UHFFFAOYSA-N
MW594.22 g/mol
LogP8.59
Rot. Bonds6

About 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol

1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol (PubChem CID 10438461) has the molecular formula C26H17Br2F3O3 and a molecular weight of 594.22 g/mol. Its IUPAC name is 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol
PubChem CID10438461
Molecular FormulaC26H17Br2F3O3
Molecular Weight594.22 g/mol
Exact Mass591.95
IUPAC Name1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Oc2ccc(Br)cc2)cc1)(c1ccc(Oc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H17Br2F3O3/c27-19-5-13-23(14-6-19)33-21-9-1-17(2-10-21)25(32,26(29,30)31)18-3-11-22(12-4-18)34-24-15-7-20(28)8-16-24/h1-16,32H
InChIKeyLTVRFHCXHMJKBM-UHFFFAOYSA-N
XLogP8.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.22
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-4-(4-bromophenoxy)benzene
CID 16305
1-bromo-4-(4-bromophenoxy)benzene;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 91234372
4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol
CID 21396474
2-[4-(4-bromophenoxy)phenyl]-4-chlorobutan-2-ol
CID 21396616
4-[2-[4-(4-bromophenoxy)phenyl]propan-2-yl]phenol
CID 14710986
(1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol
CID 68607834
2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol
CID 170770730
1,3,5-tris(4-bromophenoxy)benzene
CID 102025054
2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol
CID 66582585
(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine
CID 66510442
1,1,1-trifluoro-2-(4-phenoxyphenyl)propan-2-ol
CID 13463093
2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol;osmium
CID 160846358

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol (CID 10438461) is 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(Oc2ccc(Br)cc2)cc1)(c1ccc(Oc2ccc(Br)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol?
The InChIKey is LTVRFHCXHMJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Br2F3O3/c27-19-5-13-23(14-6-19)33-21-9-1-17(2-10-21)25(32,26(29,30)31)18-3-11-22(12-4-18)34-24-15-7-20(28)8-16-24/h1-16,32H.
What are the key properties of 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol?
1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol has a molecular weight of 594.22 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 10438461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).