(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol

C18H10F12O2 — CID 101179006

IUPAC(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESO[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F12O2/c19-15(20,21)9-1-7(2-10(5-9)16(22,23)24)13(31)14(32)8-3-11(17(25,26)27)6-12(4-8)18(28,29)30/h1-6,13-14,31-32H/t13-,14-/m1/s1
InChIKeyOOVJJBVWQJFOFJ-ZIAGYGMSSA-N
MW486.25 g/mol
LogP6.53
Rot. Bonds3

About (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol

(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol (PubChem CID 101179006) has the molecular formula C18H10F12O2 and a molecular weight of 486.25 g/mol. Its IUPAC name is (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
PubChem CID101179006
Molecular FormulaC18H10F12O2
Molecular Weight486.25 g/mol
Exact Mass486.05
IUPAC Name(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESO[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F12O2/c19-15(20,21)9-1-7(2-10(5-9)16(22,23)24)13(31)14(32)8-3-11(17(25,26)27)6-12(4-8)18(28,29)30/h1-6,13-14,31-32H/t13-,14-/m1/s1
InChIKeyOOVJJBVWQJFOFJ-ZIAGYGMSSA-N
XLogP6.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.25
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 139245768
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
CID 53363737
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
2-[3,5-bis(trifluoromethyl)phenyl]hexan-3-ol
CID 83052238
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
CID 174317253
2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanol
CID 115350271

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol?
The IUPAC name of (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol (CID 101179006) is (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol?
The canonical SMILES for (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol is O[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol?
The InChIKey is OOVJJBVWQJFOFJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H10F12O2/c19-15(20,21)9-1-7(2-10(5-9)16(22,23)24)13(31)14(32)8-3-11(17(25,26)27)6-12(4-8)18(28,29)30/h1-6,13-14,31-32H/t13-,14-/m1/s1.
What are the key properties of (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol?
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol has a molecular weight of 486.25 g/mol, XLogP of 6.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 101179006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).