N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide

C13H10F3NO4 — CID 90576250

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)12(18)17-5-1-2-6-19-9-3-4-10-11(7-9)21-8-20-10/h3-4,7H,5-6,8H2,(H,17,18)
InChIKeyANCYHVIJMCOKEJ-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.48
Rot. Bonds3

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 90576250) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID90576250
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)12(18)17-5-1-2-6-19-9-3-4-10-11(7-9)21-8-20-10/h3-4,7H,5-6,8H2,(H,17,18)
InChIKeyANCYHVIJMCOKEJ-UHFFFAOYSA-N
XLogP1.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
CID 90576353
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
CID 90576293
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide
CID 90575878

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide (CID 90576250) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide is O=C(NCC#CCOc1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is ANCYHVIJMCOKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c14-13(15,16)12(18)17-5-1-2-6-19-9-3-4-10-11(7-9)21-8-20-10/h3-4,7H,5-6,8H2,(H,17,18).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 301.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90576250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).