N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide

C13H16FN3O — CID 62317351

IUPACN-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
SMILESCCC(C)NC(=O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-3-9(2)17-13(18)8-16-11-4-5-12(14)10(6-11)7-15/h4-6,9,16H,3,8H2,1-2H3,(H,17,18)
InChIKeyJMFPLJOMSHEMMA-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.02
Rot. Bonds5

About N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide

N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide (PubChem CID 62317351) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
PubChem CID62317351
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
SMILESCCC(C)NC(=O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-3-9(2)17-13(18)8-16-11-4-5-12(14)10(6-11)7-15/h4-6,9,16H,3,8H2,1-2H3,(H,17,18)
InChIKeyJMFPLJOMSHEMMA-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

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Related Compounds

N-butan-2-yl-3-(4-cyano-3-fluoroanilino)propanamide
CID 115367391
2-(3-cyano-4-fluoroanilino)-N-phenylacetamide
CID 62317173
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
N-(4-bromophenyl)-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317531
2-(3-cyano-4-fluoroanilino)-N-(2-fluorophenyl)acetamide
CID 62317346
2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-anilino-N-(3-cyano-4-fluorophenyl)acetamide
CID 62316865
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide?
The IUPAC name of N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide (CID 62317351) is N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide?
The canonical SMILES for N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide is CCC(C)NC(=O)CNc1ccc(F)c(C#N)c1.
What is the InChIKey of N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide?
The InChIKey is JMFPLJOMSHEMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-9(2)17-13(18)8-16-11-4-5-12(14)10(6-11)7-15/h4-6,9,16H,3,8H2,1-2H3,(H,17,18).
What are the key properties of N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide?
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide 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-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide is sourced from PubChem (CID 62317351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).