4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid

C12H11FN2O2 — CID 107453041

IUPAC4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNn2cccc2)c1
InChIInChI=1S/C12H11FN2O2/c13-11-4-3-9(12(16)17)7-10(11)8-14-15-5-1-2-6-15/h1-7,14H,8H2,(H,16,17)
InChIKeyJCPHLUZHUVSKNQ-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.07
Rot. Bonds4

About 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid

4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid (PubChem CID 107453041) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
PubChem CID107453041
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNn2cccc2)c1
InChIInChI=1S/C12H11FN2O2/c13-11-4-3-9(12(16)17)7-10(11)8-14-15-5-1-2-6-15/h1-7,14H,8H2,(H,16,17)
InChIKeyJCPHLUZHUVSKNQ-UHFFFAOYSA-N
XLogP2.07
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide
CID 79100839
4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
CID 107453213
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-[(furan-3-ylsulfonylamino)methyl]benzoic acid
CID 146124466
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid (CID 107453041) is 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid is O=C(O)c1ccc(F)c(CNn2cccc2)c1.
What is the InChIKey of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid?
The InChIKey is JCPHLUZHUVSKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-11-4-3-9(12(16)17)7-10(11)8-14-15-5-1-2-6-15/h1-7,14H,8H2,(H,16,17).
What are the key properties of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid?
4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid is sourced from PubChem (CID 107453041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).