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

C13H15F3N2O4 — CID 162542970

IUPAC(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol
SMILESCC(O)[C@@H](O)C(O)C(O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H15F3N2O4/c1-5(19)9(20)10(21)11(22)12-17-7-3-2-6(13(14,15)16)4-8(7)18-12/h2-5,9-11,19-22H,1H3,(H,17,18)/t5?,9-,10?,11?/m1/s1
InChIKeyWTTOOFHJIBFNCJ-VCKYEMLCSA-N
MW320.27 g/mol
LogP0.72
Rot. Bonds4

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

(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol (PubChem CID 162542970) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol
PubChem CID162542970
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol
SMILESCC(O)[C@@H](O)C(O)C(O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H15F3N2O4/c1-5(19)9(20)10(21)11(22)12-17-7-3-2-6(13(14,15)16)4-8(7)18-12/h2-5,9-11,19-22H,1H3,(H,17,18)/t5?,9-,10?,11?/m1/s1
InChIKeyWTTOOFHJIBFNCJ-VCKYEMLCSA-N
XLogP0.72
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanol
CID 604588
(1S,2R,3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butane-1,2,3,4-tetrol
CID 118129027
(1R,2R,3R,4R)-1-(6-fluoro-1H-benzimidazol-2-yl)pentane-1,2,3,4-tetrol
CID 118128954
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 69314916
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine;dihydrochloride
CID 161165676
2-(1-piperazin-1-ylethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456711
6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]heptan-2-amine
CID 81455999
phenyl-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
CID 81456700
2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-2-ol
CID 81455714
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol?
The IUPAC name of (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol (CID 162542970) is (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol?
The canonical SMILES for (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol is CC(O)[C@@H](O)C(O)C(O)c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol?
The InChIKey is WTTOOFHJIBFNCJ-VCKYEMLCSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-5(19)9(20)10(21)11(22)12-17-7-3-2-6(13(14,15)16)4-8(7)18-12/h2-5,9-11,19-22H,1H3,(H,17,18)/t5?,9-,10?,11?/m1/s1.
What are the key properties of (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol?
(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol has a molecular weight of 320.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 162542970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).