(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol

C11H12F2N2O4 — CID 118128789

IUPAC(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C11H12F2N2O4/c12-4-1-6-7(2-5(4)13)15-11(14-6)10(19)9(18)8(17)3-16/h1-2,8-10,16-19H,3H2,(H,14,15)/t8-,9-,10+/m1/s1
InChIKeyLHTMQUAMEHSNIL-BBBLOLIVSA-N
MW274.22 g/mol
LogP-0.41
Rot. Bonds4

About (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol

(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (PubChem CID 118128789) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
PubChem CID118128789
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C11H12F2N2O4/c12-4-1-6-7(2-5(4)13)15-11(14-6)10(19)9(18)8(17)3-16/h1-2,8-10,16-19H,3H2,(H,14,15)/t8-,9-,10+/m1/s1
InChIKeyLHTMQUAMEHSNIL-BBBLOLIVSA-N
XLogP-0.41
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (CID 118128789) is (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is LHTMQUAMEHSNIL-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c12-4-1-6-7(2-5(4)13)15-11(14-6)10(19)9(18)8(17)3-16/h1-2,8-10,16-19H,3H2,(H,14,15)/t8-,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 274.22 g/mol, XLogP of -0.41, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 118128789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).