2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide

C12H12F3N3O2 — CID 63320092

IUPAC2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)COc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)9-5-8(6-17)1-2-10(9)20-7-11(19)18-4-3-16/h1-2,5H,4,6-7,17H2,(H,18,19)
InChIKeyANPXTNCCICSWDS-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.18
Rot. Bonds5

About 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide

2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide (PubChem CID 63320092) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide
PubChem CID63320092
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)COc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)9-5-8(6-17)1-2-10(9)20-7-11(19)18-4-3-16/h1-2,5H,4,6-7,17H2,(H,18,19)
InChIKeyANPXTNCCICSWDS-UHFFFAOYSA-N
XLogP1.18
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide
CID 63320403
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
CID 63050980
2-[5-(aminomethyl)-2-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 107655696
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-(2-amino-4-cyanophenoxy)-N-(cyanomethyl)acetamide
CID 61388694
2-(5-amino-2-methylphenoxy)-N-(cyanomethyl)acetamide
CID 43520211
N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
CID 107687312
methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320686
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 65175971
N-methyl-2-[4-[(propan-2-ylamino)methyl]-2-(trifluoromethyl)phenoxy]acetamide
CID 63320110

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide (CID 63320092) is 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide is N#CCNC(=O)COc1ccc(CN)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is ANPXTNCCICSWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)9-5-8(6-17)1-2-10(9)20-7-11(19)18-4-3-16/h1-2,5H,4,6-7,17H2,(H,18,19).
What are the key properties of 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide?
2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 287.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 63320092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).