methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate

C12H11F3N2O3 — CID 129320176

IUPACmethyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C(F)(F)F)nc2ccc(O)cc21
InChIInChI=1S/C12H11F3N2O3/c1-20-10(19)4-5-17-9-6-7(18)2-3-8(9)16-11(17)12(13,14)15/h2-3,6,18H,4-5H2,1H3
InChIKeyOLUDSFUPJXRBTB-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.32
Rot. Bonds3

About methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate

methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate (PubChem CID 129320176) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate
PubChem CID129320176
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Namemethyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C(F)(F)F)nc2ccc(O)cc21
InChIInChI=1S/C12H11F3N2O3/c1-20-10(19)4-5-17-9-6-7(18)2-3-8(9)16-11(17)12(13,14)15/h2-3,6,18H,4-5H2,1H3
InChIKeyOLUDSFUPJXRBTB-UHFFFAOYSA-N
XLogP2.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate (CID 129320176) is methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate is COC(=O)CCn1c(C(F)(F)F)nc2ccc(O)cc21.
What is the InChIKey of methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate?
The InChIKey is OLUDSFUPJXRBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-20-10(19)4-5-17-9-6-7(18)2-3-8(9)16-11(17)12(13,14)15/h2-3,6,18H,4-5H2,1H3.
What are the key properties of methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate?
methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate has a molecular weight of 288.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 129320176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).