N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide

C10H8F3N3O — CID 143862518

IUPACN-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESN#CCc1ccc(NC(=O)C(F)(F)F)c(N)c1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)9(17)16-8-2-1-6(3-4-14)5-7(8)15/h1-2,5H,3,15H2,(H,16,17)
InChIKeyCQDLVBTWIQADHO-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.84
Rot. Bonds2

About N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide

N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 143862518) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID143862518
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC NameN-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESN#CCc1ccc(NC(=O)C(F)(F)F)c(N)c1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)9(17)16-8-2-1-6(3-4-14)5-7(8)15/h1-2,5H,3,15H2,(H,16,17)
InChIKeyCQDLVBTWIQADHO-UHFFFAOYSA-N
XLogP1.84
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 14399786
N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide
CID 171511680
N-(2-amino-3,4-difluorophenyl)-2,2,2-trifluoroacetamide
CID 110481225
2,2,2-trifluoro-N-[4-(hydroxymethyl)-2-iodophenyl]acetamide
CID 15953168
N-(2-amino-4-cyanophenyl)-2,2-dimethylpropanamide
CID 78965394
2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide
CID 62303049
2,2,2-trifluoro-N-[4-(2-hydroxyethyl)-2-iodophenyl]acetamide
CID 24795536
N-[4-(cyanomethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 14253808
N-(2-amino-5-cyano-3-pyridinyl)-2,2,2-trifluoroacetamide
CID 149149602
N-(2,5-dicyanophenyl)-2,2,2-trifluoroacetamide
CID 142005555
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
CID 20544601

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide (CID 143862518) is N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide is N#CCc1ccc(NC(=O)C(F)(F)F)c(N)c1.
What is the InChIKey of N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is CQDLVBTWIQADHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c11-10(12,13)9(17)16-8-2-1-6(3-4-14)5-7(8)15/h1-2,5H,3,15H2,(H,16,17).
What are the key properties of N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide?
N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 243.19 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 143862518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).