ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate

C13H16FN3O2 — CID 70825420

IUPACethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1c(F)ccc2[nH]c(CN(C)C)nc12
InChIInChI=1S/C13H16FN3O2/c1-4-19-13(18)11-8(14)5-6-9-12(11)16-10(15-9)7-17(2)3/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyQJYIMHFUUYYBSZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate

ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate (PubChem CID 70825420) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate
PubChem CID70825420
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Nameethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1c(F)ccc2[nH]c(CN(C)C)nc12
InChIInChI=1S/C13H16FN3O2/c1-4-19-13(18)11-8(14)5-6-9-12(11)16-10(15-9)7-17(2)3/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyQJYIMHFUUYYBSZ-UHFFFAOYSA-N
XLogP1.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-fluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
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ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
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ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
3-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]-1,1-dimethylurea
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ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate (CID 70825420) is ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate is CCOC(=O)c1c(F)ccc2[nH]c(CN(C)C)nc12.
What is the InChIKey of ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate?
The InChIKey is QJYIMHFUUYYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-4-19-13(18)11-8(14)5-6-9-12(11)16-10(15-9)7-17(2)3/h5-6H,4,7H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate?
ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate has a molecular weight of 265.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(dimethylamino)methyl]-5-fluoro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 70825420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).