N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide

C13H14F3N3O — CID 115911191

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H14F3N3O/c1-18-6-2-3-12(20)19-11-5-4-10(13(14,15)16)7-9(11)8-17/h4-5,7,18H,2-3,6H2,1H3,(H,19,20)
InChIKeyXGTQYIKYWULBRA-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.52
Rot. Bonds5

About N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide (PubChem CID 115911191) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
PubChem CID115911191
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H14F3N3O/c1-18-6-2-3-12(20)19-11-5-4-10(13(14,15)16)7-9(11)8-17/h4-5,7,18H,2-3,6H2,1H3,(H,19,20)
InChIKeyXGTQYIKYWULBRA-UHFFFAOYSA-N
XLogP2.52
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide 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-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
CID 82707852
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119775808
N-(4-bromo-2-cyanophenyl)-3-(methylamino)propanamide
CID 82707862
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119795133
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide (CID 115911191) is N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The InChIKey is XGTQYIKYWULBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-18-6-2-3-12(20)19-11-5-4-10(13(14,15)16)7-9(11)8-17/h4-5,7,18H,2-3,6H2,1H3,(H,19,20).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide has a molecular weight of 285.27 g/mol, XLogP of 2.52, 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]-4-(methylamino)butanamide is sourced from PubChem (CID 115911191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).