4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid

C13H13FN2O2 — CID 66398973

IUPAC4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
SMILESCn1ccc(CNc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C13H13FN2O2/c1-16-5-4-9(8-16)7-15-12-6-10(13(17)18)2-3-11(12)14/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyPYXDMVFYAAGAIS-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.47
Rot. Bonds4

About 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid

4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid (PubChem CID 66398973) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
PubChem CID66398973
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
SMILESCn1ccc(CNc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C13H13FN2O2/c1-16-5-4-9(8-16)7-15-12-6-10(13(17)18)2-3-11(12)14/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyPYXDMVFYAAGAIS-UHFFFAOYSA-N
XLogP2.47
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
CID 64829970
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzamide
CID 66398095
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612
4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
CID 65348107
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
CID 79969560
N,N,4-trimethyl-3-[(1-methylpyrrol-3-yl)methylamino]benzamide
CID 66399583
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 103721975
3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390601
4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
CID 43728031

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid (CID 66398973) is 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid is Cn1ccc(CNc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid?
The InChIKey is PYXDMVFYAAGAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-16-5-4-9(8-16)7-15-12-6-10(13(17)18)2-3-11(12)14/h2-6,8,15H,7H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid?
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 66398973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).