3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide

C9H9F6NO — CID 106227765

IUPAC3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
SMILESC#CC(CC)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6NO/c1-3-5(4-2)16-7(17)6(8(10,11)12)9(13,14)15/h1,5-6H,4H2,2H3,(H,16,17)
InChIKeyOQFRMZBVFXOESX-UHFFFAOYSA-N
MW261.17 g/mol
LogP2.26
Rot. Bonds3

About 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide (PubChem CID 106227765) has the molecular formula C9H9F6NO and a molecular weight of 261.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
PubChem CID106227765
Molecular FormulaC9H9F6NO
Molecular Weight261.17 g/mol
Exact Mass261.06
IUPAC Name3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
SMILESC#CC(CC)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6NO/c1-3-5(4-2)16-7(17)6(8(10,11)12)9(13,14)15/h1,5-6H,4H2,2H3,(H,16,17)
InChIKeyOQFRMZBVFXOESX-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.26
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 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide (CID 106227765) is 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide is C#CC(CC)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide?
The InChIKey is OQFRMZBVFXOESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6NO/c1-3-5(4-2)16-7(17)6(8(10,11)12)9(13,14)15/h1,5-6H,4H2,2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide?
3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide has a molecular weight of 261.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 106227765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).