N-but-2-ynyl-2,2,2-trifluoroacetamide

C6H6F3NO — CID 115867465

IUPACN-but-2-ynyl-2,2,2-trifluoroacetamide
SMILESCC#CCNC(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-2-3-4-10-5(11)6(7,8)9/h4H2,1H3,(H,10,11)
InChIKeyDBFOBBHMHNVCDG-UHFFFAOYSA-N
MW165.11 g/mol
LogP0.69
Rot. Bonds1

About N-but-2-ynyl-2,2,2-trifluoroacetamide

N-but-2-ynyl-2,2,2-trifluoroacetamide (PubChem CID 115867465) has the molecular formula C6H6F3NO and a molecular weight of 165.11 g/mol. Its IUPAC name is N-but-2-ynyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-but-2-ynyl-2,2,2-trifluoroacetamide
PubChem CID115867465
Molecular FormulaC6H6F3NO
Molecular Weight165.11 g/mol
Exact Mass165.04
IUPAC NameN-but-2-ynyl-2,2,2-trifluoroacetamide
SMILESCC#CCNC(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-2-3-4-10-5(11)6(7,8)9/h4H2,1H3,(H,10,11)
InChIKeyDBFOBBHMHNVCDG-UHFFFAOYSA-N
XLogP0.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-but-2-ynyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-but-2-ynyl-2,2,2-trifluoroacetamide (CID 115867465) is N-but-2-ynyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-but-2-ynyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-but-2-ynyl-2,2,2-trifluoroacetamide is CC#CCNC(=O)C(F)(F)F.
What is the InChIKey of N-but-2-ynyl-2,2,2-trifluoroacetamide?
The InChIKey is DBFOBBHMHNVCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO/c1-2-3-4-10-5(11)6(7,8)9/h4H2,1H3,(H,10,11).
What are the key properties of N-but-2-ynyl-2,2,2-trifluoroacetamide?
N-but-2-ynyl-2,2,2-trifluoroacetamide has a molecular weight of 165.11 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 115867465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).