methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate

C15H12FN3O2 — CID 11818480

IUPACmethyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccccc1
InChIInChI=1S/C15H12FN3O2/c1-21-15(20)10-7-11-14(18-8-17-11)12(16)13(10)19-9-5-3-2-4-6-9/h2-8,19H,1H3,(H,17,18)
InChIKeyUXVBXDVPFGJBJT-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.23
Rot. Bonds3

About methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate

methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate (PubChem CID 11818480) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate
PubChem CID11818480
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Namemethyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccccc1
InChIInChI=1S/C15H12FN3O2/c1-21-15(20)10-7-11-14(18-8-17-11)12(16)13(10)19-9-5-3-2-4-6-9/h2-8,19H,1H3,(H,17,18)
InChIKeyUXVBXDVPFGJBJT-UHFFFAOYSA-N
XLogP3.23
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate (CID 11818480) is methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccccc1.
What is the InChIKey of methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate?
The InChIKey is UXVBXDVPFGJBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-21-15(20)10-7-11-14(18-8-17-11)12(16)13(10)19-9-5-3-2-4-6-9/h2-8,19H,1H3,(H,17,18).
What are the key properties of methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate?
methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate has a molecular weight of 285.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 11818480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).