methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate

C14H15FN2O2 — CID 62133685

IUPACmethyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cccn2C)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-17-7-3-4-11(17)9-16-10-5-6-13(15)12(8-10)14(18)19-2/h3-8,16H,9H2,1-2H3
InChIKeyTWKPBKCLGPVGNI-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate

methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate (PubChem CID 62133685) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate
PubChem CID62133685
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Namemethyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cccn2C)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-17-7-3-4-11(17)9-16-10-5-6-13(15)12(8-10)14(18)19-2/h3-8,16H,9H2,1-2H3
InChIKeyTWKPBKCLGPVGNI-UHFFFAOYSA-N
XLogP2.56
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate (CID 62133685) is methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate is COC(=O)c1cc(NCc2cccn2C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate?
The InChIKey is TWKPBKCLGPVGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-17-7-3-4-11(17)9-16-10-5-6-13(15)12(8-10)14(18)19-2/h3-8,16H,9H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate?
methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate has a molecular weight of 262.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(1-methylpyrrol-2-yl)methylamino]benzoate is sourced from PubChem (CID 62133685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).