N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide

C14H16F3N3O — CID 115911205

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H16F3N3O/c1-9(2)19-6-5-13(21)20-12-4-3-11(14(15,16)17)7-10(12)8-18/h3-4,7,9,19H,5-6H2,1-2H3,(H,20,21)
InChIKeyTZNJAEDGGSOYPB-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.90
Rot. Bonds5

About N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide (PubChem CID 115911205) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
PubChem CID115911205
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H16F3N3O/c1-9(2)19-6-5-13(21)20-12-4-3-11(14(15,16)17)7-10(12)8-18/h3-4,7,9,19H,5-6H2,1-2H3,(H,20,21)
InChIKeyTZNJAEDGGSOYPB-UHFFFAOYSA-N
XLogP2.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 60852002
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 55057780

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide (CID 115911205) is N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
The InChIKey is TZNJAEDGGSOYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-9(2)19-6-5-13(21)20-12-4-3-11(14(15,16)17)7-10(12)8-18/h3-4,7,9,19H,5-6H2,1-2H3,(H,20,21).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide has a molecular weight of 299.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 115911205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).