4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide

C13H14FN3O — CID 79100668

IUPAC4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide
SMILESCc1ccc(C)n1NC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H14FN3O/c1-8-3-4-9(2)17(8)16-13(18)10-5-6-12(15)11(14)7-10/h3-7H,15H2,1-2H3,(H,16,18)
InChIKeyZXMDGJNDMQIMKW-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.21
Rot. Bonds2

About 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide

4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide (PubChem CID 79100668) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide
PubChem CID79100668
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide
SMILESCc1ccc(C)n1NC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H14FN3O/c1-8-3-4-9(2)17(8)16-13(18)10-5-6-12(15)11(14)7-10/h3-7H,15H2,1-2H3,(H,16,18)
InChIKeyZXMDGJNDMQIMKW-UHFFFAOYSA-N
XLogP2.21
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2,6-dimethylphenyl)-3-fluorobenzamide
CID 55103404
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CID 55102680
4-amino-3-fluoro-N-(4-methylphenyl)benzamide
CID 55103260
2-amino-N-(2,5-dimethylpyrrol-1-yl)-4-fluorobenzamide
CID 79106798
N-(3-acetamidophenyl)-4-amino-3-fluorobenzamide
CID 62679268
2-[(4-amino-3-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 63188710
4-amino-3-fluoro-N-prop-2-ynylbenzamide
CID 62678151
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408
N-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzamide
CID 43822402
3-[(4-amino-3-fluorobenzoyl)amino]-2-methylbenzoic acid
CID 63188108
4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
CID 81360739
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 63188517

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide?
The IUPAC name of 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide (CID 79100668) is 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide.
What is the SMILES notation for 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide?
The canonical SMILES for 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide is Cc1ccc(C)n1NC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide?
The InChIKey is ZXMDGJNDMQIMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8-3-4-9(2)17(8)16-13(18)10-5-6-12(15)11(14)7-10/h3-7H,15H2,1-2H3,(H,16,18).
What are the key properties of 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide?
4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide has a molecular weight of 247.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,5-dimethylpyrrol-1-yl)-3-fluorobenzamide is sourced from PubChem (CID 79100668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).