1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol

C30H18F12O2 — CID 3857608

IUPAC1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESOC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H18F12O2/c31-27(32,33)21-9-1-5-17(13-21)25(43,18-6-2-10-22(14-18)28(34,35)36)26(44,19-7-3-11-23(15-19)29(37,38)39)20-8-4-12-24(16-20)30(40,41)42/h1-16,43-44H
InChIKeyUHKNZEHXAJSNBP-UHFFFAOYSA-N
MW638.45 g/mol
LogP8.93
Rot. Bonds5

About 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol

1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol (PubChem CID 3857608) has the molecular formula C30H18F12O2 and a molecular weight of 638.45 g/mol. Its IUPAC name is 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
PubChem CID3857608
Molecular FormulaC30H18F12O2
Molecular Weight638.45 g/mol
Exact Mass638.11
IUPAC Name1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESOC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H18F12O2/c31-27(32,33)21-9-1-5-17(13-21)25(43,18-6-2-10-22(14-18)28(34,35)36)26(44,19-7-3-11-23(15-19)29(37,38)39)20-8-4-12-24(16-20)30(40,41)42/h1-16,43-44H
InChIKeyUHKNZEHXAJSNBP-UHFFFAOYSA-N
XLogP8.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.45
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(trifluoromethyl)benzenethiolate
CID 6930699
CID 86152769
CID 86152769
2,2,3,3,3-pentafluoro-1-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511306
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
1-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787437
1-(3-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787446
1,2,2,2-tetrafluoro-1-[3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]ethanol
CID 140557500
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
1-(1,1,2-trifluoroethyl)-3-(trifluoromethyl)benzene
CID 141060662
CID 145487345
CID 145487345
CID 57448987
CID 57448987

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol (CID 3857608) is 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol is OC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol?
The InChIKey is UHKNZEHXAJSNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F12O2/c31-27(32,33)21-9-1-5-17(13-21)25(43,18-6-2-10-22(14-18)28(34,35)36)26(44,19-7-3-11-23(15-19)29(37,38)39)20-8-4-12-24(16-20)30(40,41)42/h1-16,43-44H.
What are the key properties of 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol?
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol has a molecular weight of 638.45 g/mol, XLogP of 8.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 3857608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).