2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide

C13H16FN3O — CID 63669381

IUPAC2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(F)cc1C#N
InChIInChI=1S/C13H16FN3O/c1-9(2)7-17(8-13(16)18)12-4-3-11(14)5-10(12)6-15/h3-5,9H,7-8H2,1-2H3,(H2,16,18)
InChIKeySMXIAFOTVJPIRM-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.65
Rot. Bonds5

About 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide

2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide (PubChem CID 63669381) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide.

Molecular Properties

Compound Name2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
PubChem CID63669381
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(F)cc1C#N
InChIInChI=1S/C13H16FN3O/c1-9(2)7-17(8-13(16)18)12-4-3-11(14)5-10(12)6-15/h3-5,9H,7-8H2,1-2H3,(H2,16,18)
InChIKeySMXIAFOTVJPIRM-UHFFFAOYSA-N
XLogP1.65
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide
CID 82798023
2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide
CID 114063273
2-[cyclopropyl(2-methylpropyl)amino]-5-fluorobenzonitrile
CID 55232315
2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
CID 107479576
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
CID 63672917
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
2-(4-cyano-2,3-difluoro-N-propan-2-ylanilino)acetamide
CID 107933584
2-(2-cyano-N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 133400790

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide?
The IUPAC name of 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide (CID 63669381) is 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide.
What is the SMILES notation for 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide?
The canonical SMILES for 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide is CC(C)CN(CC(N)=O)c1ccc(F)cc1C#N.
What is the InChIKey of 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide?
The InChIKey is SMXIAFOTVJPIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(2)7-17(8-13(16)18)12-4-3-11(14)5-10(12)6-15/h3-5,9H,7-8H2,1-2H3,(H2,16,18).
What are the key properties of 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide?
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide has a molecular weight of 249.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide is sourced from PubChem (CID 63669381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).