2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide

C13H14F3N3O — CID 79797050

IUPAC2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide
SMILESCC(N)(C(=O)N(CCC#N)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-12(18,13(14,15)16)11(20)19(9-5-8-17)10-6-3-2-4-7-10/h2-4,6-7H,5,9,18H2,1H3
InChIKeyWUPCNCWFCUUDPH-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.21
Rot. Bonds4

About 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide

2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide (PubChem CID 79797050) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide
PubChem CID79797050
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide
SMILESCC(N)(C(=O)N(CCC#N)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-12(18,13(14,15)16)11(20)19(9-5-8-17)10-6-3-2-4-7-10/h2-4,6-7H,5,9,18H2,1H3
InChIKeyWUPCNCWFCUUDPH-UHFFFAOYSA-N
XLogP2.21
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-N-(2-cyanoethyl)-N-phenylthiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide?
The IUPAC name of 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide (CID 79797050) is 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide?
The canonical SMILES for 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide is CC(N)(C(=O)N(CCC#N)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide?
The InChIKey is WUPCNCWFCUUDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-12(18,13(14,15)16)11(20)19(9-5-8-17)10-6-3-2-4-7-10/h2-4,6-7H,5,9,18H2,1H3.
What are the key properties of 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide?
2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide has a molecular weight of 285.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-phenylpropanamide is sourced from PubChem (CID 79797050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).