2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide

C13H14FN3O — CID 114182709

IUPAC2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide
SMILESNc1c(F)cccc1C(=O)NCCn1cccc1
InChIInChI=1S/C13H14FN3O/c14-11-5-3-4-10(12(11)15)13(18)16-6-9-17-7-1-2-8-17/h1-5,7-8H,6,9,15H2,(H,16,18)
InChIKeyPMUPUSAGWUASHB-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.64
Rot. Bonds4

About 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide

2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide (PubChem CID 114182709) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide
PubChem CID114182709
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide
SMILESNc1c(F)cccc1C(=O)NCCn1cccc1
InChIInChI=1S/C13H14FN3O/c14-11-5-3-4-10(12(11)15)13(18)16-6-9-17-7-1-2-8-17/h1-5,7-8H,6,9,15H2,(H,16,18)
InChIKeyPMUPUSAGWUASHB-UHFFFAOYSA-N
XLogP1.64
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.64
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

2-amino-5-fluoro-N-(2-pyrrol-1-ylethyl)benzamide
CID 106391087
2-amino-3-fluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 96696408
2-bromo-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716239
2-amino-3-fluoro-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 55099722
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-fluorobenzamide
CID 106276529
2-amino-3-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106291883
2-hydroxy-5-iodo-N-(2-pyrrol-1-ylethyl)benzamide
CID 103725448
2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-fluorobenzamide
CID 55142391
2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 106047246
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzamide
CID 106047985
2-amino-3-fluoro-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 106260904
3-hydroxy-N-(2-pyrrol-1-ylethyl)naphthalene-2-carboxamide
CID 103722595

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide?
The IUPAC name of 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide (CID 114182709) is 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide.
What is the SMILES notation for 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide?
The canonical SMILES for 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide is Nc1c(F)cccc1C(=O)NCCn1cccc1.
What is the InChIKey of 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide?
The InChIKey is PMUPUSAGWUASHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-11-5-3-4-10(12(11)15)13(18)16-6-9-17-7-1-2-8-17/h1-5,7-8H,6,9,15H2,(H,16,18).
What are the key properties of 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide?
2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide has a molecular weight of 247.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-N-(2-pyrrol-1-ylethyl)benzamide is sourced from PubChem (CID 114182709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).