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

C12H12FN3O — CID 79100839

IUPAC4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide
SMILESNC(=O)c1ccc(F)c(CNn2cccc2)c1
InChIInChI=1S/C12H12FN3O/c13-11-4-3-9(12(14)17)7-10(11)8-15-16-5-1-2-6-16/h1-7,15H,8H2,(H2,14,17)
InChIKeyQBJLYSGHLMWAFP-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.47
Rot. Bonds4

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

4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide (PubChem CID 79100839) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide
PubChem CID79100839
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide
SMILESNC(=O)c1ccc(F)c(CNn2cccc2)c1
InChIInChI=1S/C12H12FN3O/c13-11-4-3-9(12(14)17)7-10(11)8-15-16-5-1-2-6-16/h1-7,15H,8H2,(H2,14,17)
InChIKeyQBJLYSGHLMWAFP-UHFFFAOYSA-N
XLogP1.47
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
CID 107453041
3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide
CID 79099918
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
CID 62331910
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
4-fluoro-3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzamide
CID 81352971
4-fluoro-3-[(phenylmethoxyamino)methyl]benzamide
CID 64974498
3-[[(3-bromophenyl)methylamino]methyl]-4-fluorobenzamide
CID 61401068
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
CID 64570943

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide?
The IUPAC name of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide (CID 79100839) is 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide.
What is the SMILES notation for 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide?
The canonical SMILES for 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide is NC(=O)c1ccc(F)c(CNn2cccc2)c1.
What is the InChIKey of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide?
The InChIKey is QBJLYSGHLMWAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-11-4-3-9(12(14)17)7-10(11)8-15-16-5-1-2-6-16/h1-7,15H,8H2,(H2,14,17).
What are the key properties of 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide?
4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide has a molecular weight of 233.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide is sourced from PubChem (CID 79100839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).