N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide

C12H11F3N2O — CID 78924300

IUPACN-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
SMILESC#Cc1cccc(NC(=O)CNCC(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c1-2-9-4-3-5-10(6-9)17-11(18)7-16-8-12(13,14)15/h1,3-6,16H,7-8H2,(H,17,18)
InChIKeyYQODOIRMDQCXSJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.76
Rot. Bonds4

About N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide

N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide (PubChem CID 78924300) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
PubChem CID78924300
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
SMILESC#Cc1cccc(NC(=O)CNCC(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c1-2-9-4-3-5-10(6-9)17-11(18)7-16-8-12(13,14)15/h1,3-6,16H,7-8H2,(H,17,18)
InChIKeyYQODOIRMDQCXSJ-UHFFFAOYSA-N
XLogP1.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide 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

1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-(2,2,2-trifluoroethylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 78924197
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
N-[3-(2-methylpropoxy)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958455
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-(3,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958059
2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
N-[3-(2H-tetrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958210
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 51090668

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide (CID 78924300) is N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide is C#Cc1cccc(NC(=O)CNCC(F)(F)F)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide?
The InChIKey is YQODOIRMDQCXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-2-9-4-3-5-10(6-9)17-11(18)7-16-8-12(13,14)15/h1,3-6,16H,7-8H2,(H,17,18).
What are the key properties of N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide?
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide has a molecular weight of 256.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide is sourced from PubChem (CID 78924300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).