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

C11H13FN2O4 — CID 118128981

IUPAC(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C11H13FN2O4/c12-5-1-2-6-7(3-5)14-11(13-6)10(18)9(17)8(16)4-15/h1-3,8-10,15-18H,4H2,(H,13,14)/t8-,9+,10-/m1/s1
InChIKeyVSDIOCCDGWKWPF-KXUCPTDWSA-N
MW256.23 g/mol
LogP-0.55
Rot. Bonds4

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

(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (PubChem CID 118128981) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
PubChem CID118128981
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C11H13FN2O4/c12-5-1-2-6-7(3-5)14-11(13-6)10(18)9(17)8(16)4-15/h1-3,8-10,15-18H,4H2,(H,13,14)/t8-,9+,10-/m1/s1
InChIKeyVSDIOCCDGWKWPF-KXUCPTDWSA-N
XLogP-0.55
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151410
(1S,2S)-1,2-bis(6-fluoro-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 6927588
(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 72947841
(1R,2R,3R,4R)-1-(6-fluoro-1H-benzimidazol-2-yl)pentane-1,2,3,4-tetrol
CID 118128954
(1R,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118153866
(1S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151429
(1R,2S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118128789
(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol
CID 118129027
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 163787245
1-(6-fluoro-1H-benzimidazol-2-yl)ethanol
CID 17010542
(1S,2R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118129101
7-fluoro-3-[(3R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptyl]-1H-quinoxalin-2-one
CID 147672843

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol (CID 118128981) is (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is VSDIOCCDGWKWPF-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H13FN2O4/c12-5-1-2-6-7(3-5)14-11(13-6)10(18)9(17)8(16)4-15/h1-3,8-10,15-18H,4H2,(H,13,14)/t8-,9+,10-/m1/s1.
What are the key properties of (1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 256.23 g/mol, XLogP of -0.55, 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-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 118128981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).