2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C12H11F3N2O — CID 114777631

IUPAC2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESNCC(=O)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)10-5-3-9(4-6-10)2-1-7-17-11(18)8-16/h3-6H,7-8,16H2,(H,17,18)
InChIKeyWGELSZHXKGLLPF-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.13
Rot. Bonds2

About 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 114777631) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID114777631
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESNCC(=O)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)10-5-3-9(4-6-10)2-1-7-17-11(18)8-16/h3-6H,7-8,16H2,(H,17,18)
InChIKeyWGELSZHXKGLLPF-UHFFFAOYSA-N
XLogP1.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
2-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 166219256
2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823147
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
CID 97095399
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
CID 114777679
2-amino-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]acetamide
CID 60848088
2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823185
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 114777631) is 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is NCC(=O)NCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is WGELSZHXKGLLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)10-5-3-9(4-6-10)2-1-7-17-11(18)8-16/h3-6H,7-8,16H2,(H,17,18).
What are the key properties of 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 256.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 114777631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).