N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide

C10H8F3N3O — CID 164867652

IUPACN-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide
SMILESCCC#Cc1nccnc1NC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O/c1-2-3-4-7-8(15-6-5-14-7)16-9(17)10(11,12)13/h5-6H,2H2,1H3,(H,15,16,17)
InChIKeyWDPOBZVFYVNFSZ-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.74
Rot. Bonds1

About N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide

N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 164867652) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide
PubChem CID164867652
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC NameN-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide
SMILESCCC#Cc1nccnc1NC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O/c1-2-3-4-7-8(15-6-5-14-7)16-9(17)10(11,12)13/h5-6H,2H2,1H3,(H,15,16,17)
InChIKeyWDPOBZVFYVNFSZ-UHFFFAOYSA-N
XLogP1.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide (CID 164867652) is N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide is CCC#Cc1nccnc1NC(=O)C(F)(F)F.
What is the InChIKey of N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is WDPOBZVFYVNFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-2-3-4-7-8(15-6-5-14-7)16-9(17)10(11,12)13/h5-6H,2H2,1H3,(H,15,16,17).
What are the key properties of N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide?
N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 243.19 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-but-1-ynylpyrazin-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 164867652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).