N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide

C13H16FN3O — CID 55057780

IUPACN-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-9(2)16-6-5-13(18)17-11-3-4-12(14)10(7-11)8-15/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyCYCOMBJNBIAGTO-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.02
Rot. Bonds5

About N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide

N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide (PubChem CID 55057780) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
PubChem CID55057780
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-9(2)16-6-5-13(18)17-11-3-4-12(14)10(7-11)8-15/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyCYCOMBJNBIAGTO-UHFFFAOYSA-N
XLogP2.02
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluoro-4-hydroxyphenyl)-3-(propan-2-ylamino)propanamide
CID 64782585
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-(propan-2-ylamino)propanamide
CID 60852910
N-(4-ethoxy-3-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 115733830
N-(3-cyano-4-fluorophenyl)-2-(3,4-dimethylphenyl)acetamide
CID 62551789
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
2-(4-chlorophenyl)-N-(3-cyano-4-fluorophenyl)acetamide
CID 62316311
N-(3-cyano-4-fluorophenyl)-2-cyclopentylacetamide
CID 62315620
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
N-(3-cyano-4-fluorophenyl)-3-phenoxypropanamide
CID 62315442
N-(3-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 62315790
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide (CID 55057780) is N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide?
The InChIKey is CYCOMBJNBIAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(2)16-6-5-13(18)17-11-3-4-12(14)10(7-11)8-15/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide?
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide has a molecular weight of 249.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 55057780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).