2-amino-N-(cyanomethyl)-4-fluorobenzamide

C9H8FN3O — CID 63110564

IUPAC2-amino-N-(cyanomethyl)-4-fluorobenzamide
SMILESN#CCNC(=O)c1ccc(F)cc1N
InChIInChI=1S/C9H8FN3O/c10-6-1-2-7(8(12)5-6)9(14)13-4-3-11/h1-2,5H,4,12H2,(H,13,14)
InChIKeyUFWQCFUEWOWONF-UHFFFAOYSA-N
MW193.18 g/mol
LogP0.66
Rot. Bonds2

About 2-amino-N-(cyanomethyl)-4-fluorobenzamide

2-amino-N-(cyanomethyl)-4-fluorobenzamide (PubChem CID 63110564) has the molecular formula C9H8FN3O and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-amino-N-(cyanomethyl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-(cyanomethyl)-4-fluorobenzamide
PubChem CID63110564
Molecular FormulaC9H8FN3O
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Name2-amino-N-(cyanomethyl)-4-fluorobenzamide
SMILESN#CCNC(=O)c1ccc(F)cc1N
InChIInChI=1S/C9H8FN3O/c10-6-1-2-7(8(12)5-6)9(14)13-4-3-11/h1-2,5H,4,12H2,(H,13,14)
InChIKeyUFWQCFUEWOWONF-UHFFFAOYSA-N
XLogP0.66
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-N-prop-2-ynylbenzamide
CID 62074165
2-amino-N-[2-(carbamoylamino)ethyl]-4-fluorobenzamide
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2-amino-N-(2-ethyl-2-hydroxybutyl)-4-fluorobenzamide
CID 65108644
2-amino-4-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 62073634
2-amino-4-fluoro-N-(3-hydroxybutyl)benzamide
CID 64913148
2-amino-4-fluoro-N-hydroxybenzamide
CID 11593504
2-amino-N-[2-(dimethylamino)-2-methylpropyl]-4-fluorobenzamide
CID 63110068
2-amino-N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 62073957
2-amino-4-fluoro-N-(7-methyloctyl)benzamide
CID 62075011
2-amino-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 113313360
2-amino-4-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 66004255
2-amino-4-fluoro-N-(3-sulfamoylpropyl)benzamide
CID 63110426

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyanomethyl)-4-fluorobenzamide?
The IUPAC name of 2-amino-N-(cyanomethyl)-4-fluorobenzamide (CID 63110564) is 2-amino-N-(cyanomethyl)-4-fluorobenzamide.
What is the SMILES notation for 2-amino-N-(cyanomethyl)-4-fluorobenzamide?
The canonical SMILES for 2-amino-N-(cyanomethyl)-4-fluorobenzamide is N#CCNC(=O)c1ccc(F)cc1N.
What is the InChIKey of 2-amino-N-(cyanomethyl)-4-fluorobenzamide?
The InChIKey is UFWQCFUEWOWONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O/c10-6-1-2-7(8(12)5-6)9(14)13-4-3-11/h1-2,5H,4,12H2,(H,13,14).
What are the key properties of 2-amino-N-(cyanomethyl)-4-fluorobenzamide?
2-amino-N-(cyanomethyl)-4-fluorobenzamide has a molecular weight of 193.18 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyanomethyl)-4-fluorobenzamide is sourced from PubChem (CID 63110564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).