4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate

C13H12FN2O3- — CID 171145359

IUPAC4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate
SMILESO=C([O-])c1nc2c(F)cccc2n1C1CCOCC1
InChIInChI=1S/C13H13FN2O3/c14-9-2-1-3-10-11(9)15-12(13(17)18)16(10)8-4-6-19-7-5-8/h1-3,8H,4-7H2,(H,17,18)/p-1
InChIKeyCOGNJEAAHAVEKA-UHFFFAOYSA-M
MW263.25 g/mol
LogP0.89
Rot. Bonds2

About 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate

4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate (PubChem CID 171145359) has the molecular formula C13H12FN2O3- and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate.

Molecular Properties

Compound Name4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate
PubChem CID171145359
Molecular FormulaC13H12FN2O3-
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate
SMILESO=C([O-])c1nc2c(F)cccc2n1C1CCOCC1
InChIInChI=1S/C13H13FN2O3/c14-9-2-1-3-10-11(9)15-12(13(17)18)16(10)8-4-6-19-7-5-8/h1-3,8H,4-7H2,(H,17,18)/p-1
InChIKeyCOGNJEAAHAVEKA-UHFFFAOYSA-M
XLogP0.89
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate?
The IUPAC name of 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate (CID 171145359) is 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate.
What is the SMILES notation for 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate?
The canonical SMILES for 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate is O=C([O-])c1nc2c(F)cccc2n1C1CCOCC1.
What is the InChIKey of 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate?
The InChIKey is COGNJEAAHAVEKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13FN2O3/c14-9-2-1-3-10-11(9)15-12(13(17)18)16(10)8-4-6-19-7-5-8/h1-3,8H,4-7H2,(H,17,18)/p-1.
What are the key properties of 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate?
4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(oxan-4-yl)benzimidazole-2-carboxylate is sourced from PubChem (CID 171145359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).