2,2-difluoro-N-propylbut-3-ynamide

C7H9F2NO — CID 130015188

IUPAC2,2-difluoro-N-propylbut-3-ynamide
SMILESC#CC(F)(F)C(=O)NCCC
InChIInChI=1S/C7H9F2NO/c1-3-5-10-6(11)7(8,9)4-2/h2H,3,5H2,1H3,(H,10,11)
InChIKeyRBOGFVFQTOBKFI-UHFFFAOYSA-N
MW161.15 g/mol
LogP0.78
Rot. Bonds3

About 2,2-difluoro-N-propylbut-3-ynamide

2,2-difluoro-N-propylbut-3-ynamide (PubChem CID 130015188) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 2,2-difluoro-N-propylbut-3-ynamide.

Molecular Properties

Compound Name2,2-difluoro-N-propylbut-3-ynamide
PubChem CID130015188
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name2,2-difluoro-N-propylbut-3-ynamide
SMILESC#CC(F)(F)C(=O)NCCC
InChIInChI=1S/C7H9F2NO/c1-3-5-10-6(11)7(8,9)4-2/h2H,3,5H2,1H3,(H,10,11)
InChIKeyRBOGFVFQTOBKFI-UHFFFAOYSA-N
XLogP0.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 50.78
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 2,2-difluoro-N-propylbut-3-ynamide?
The IUPAC name of 2,2-difluoro-N-propylbut-3-ynamide (CID 130015188) is 2,2-difluoro-N-propylbut-3-ynamide.
What is the SMILES notation for 2,2-difluoro-N-propylbut-3-ynamide?
The canonical SMILES for 2,2-difluoro-N-propylbut-3-ynamide is C#CC(F)(F)C(=O)NCCC.
What is the InChIKey of 2,2-difluoro-N-propylbut-3-ynamide?
The InChIKey is RBOGFVFQTOBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-3-5-10-6(11)7(8,9)4-2/h2H,3,5H2,1H3,(H,10,11).
What are the key properties of 2,2-difluoro-N-propylbut-3-ynamide?
2,2-difluoro-N-propylbut-3-ynamide has a molecular weight of 161.15 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-propylbut-3-ynamide is sourced from PubChem (CID 130015188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).