N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide

C12H10BrF3N2O2 — CID 103193297

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3N2O2/c1-2-5-17-7-11(19)18-9-4-3-8(13)6-10(9)20-12(14,15)16/h1,3-4,6,17H,5,7H2,(H,18,19)
InChIKeyJCGQOJUNNDCDFZ-UHFFFAOYSA-N
MW351.12 g/mol
LogP2.51
Rot. Bonds5

About N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide

N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 103193297) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide
PubChem CID103193297
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3N2O2/c1-2-5-17-7-11(19)18-9-4-3-8(13)6-10(9)20-12(14,15)16/h1,3-4,6,17H,5,7H2,(H,18,19)
InChIKeyJCGQOJUNNDCDFZ-UHFFFAOYSA-N
XLogP2.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide
CID 103275037
N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79286745
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
3-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]hexanamide
CID 103193341
2-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]butanamide
CID 103193041
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propylacetamide
CID 103193135
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide (CID 103193297) is N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is JCGQOJUNNDCDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c1-2-5-17-7-11(19)18-9-4-3-8(13)6-10(9)20-12(14,15)16/h1,3-4,6,17H,5,7H2,(H,18,19).
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide?
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 351.12 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 103193297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).