N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide

C9H9F3N2O — CID 21131928

IUPACN-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8(15)14-5-6-2-1-3-7(13)4-6/h1-4H,5,13H2,(H,14,15)
InChIKeyHTCDSUBGQCAFOY-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.45
Rot. Bonds2

About N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide

N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 21131928) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID21131928
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC NameN-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8(15)14-5-6-2-1-3-7(13)4-6/h1-4H,5,13H2,(H,14,15)
InChIKeyHTCDSUBGQCAFOY-UHFFFAOYSA-N
XLogP1.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide (CID 21131928) is N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide is Nc1cccc(CNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is HTCDSUBGQCAFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)8(15)14-5-6-2-1-3-7(13)4-6/h1-4H,5,13H2,(H,14,15).
What are the key properties of N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 218.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21131928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).