(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol

C12H13F3N2O4 — CID 118129027

IUPAC(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)5-1-2-6-7(3-5)17-11(16-6)10(21)9(20)8(19)4-18/h1-3,8-10,18-21H,4H2,(H,16,17)/t8-,9+,10-/m1/s1
InChIKeyICZGUXKGGJTQLZ-KXUCPTDWSA-N
MW306.24 g/mol
LogP0.33
Rot. Bonds4

About (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol

(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol (PubChem CID 118129027) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol
PubChem CID118129027
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)5-1-2-6-7(3-5)17-11(16-6)10(21)9(20)8(19)4-18/h1-3,8-10,18-21H,4H2,(H,16,17)/t8-,9+,10-/m1/s1
InChIKeyICZGUXKGGJTQLZ-KXUCPTDWSA-N
XLogP0.33
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol (CID 118129027) is (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol is OC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is ICZGUXKGGJTQLZ-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)5-1-2-6-7(3-5)17-11(16-6)10(21)9(20)8(19)4-18/h1-3,8-10,18-21H,4H2,(H,16,17)/t8-,9+,10-/m1/s1.
What are the key properties of (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol?
(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol has a molecular weight of 306.24 g/mol, XLogP of 0.33, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 118129027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).