2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide

C15H15F3N2O3 — CID 141438615

IUPAC2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
SMILESC#CCC(C(N)=O)c1cccc(OCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3/c1-2-4-12(13(19)21)10-5-3-6-11(9-10)23-8-7-20-14(22)15(16,17)18/h1,3,5-6,9,12H,4,7-8H2,(H2,19,21)(H,20,22)
InChIKeyIZYLRCLFVGHHOU-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.34
Rot. Bonds7

About 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide

2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide (PubChem CID 141438615) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide.

Molecular Properties

Compound Name2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
PubChem CID141438615
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
SMILESC#CCC(C(N)=O)c1cccc(OCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3/c1-2-4-12(13(19)21)10-5-3-6-11(9-10)23-8-7-20-14(22)15(16,17)18/h1,3,5-6,9,12H,4,7-8H2,(H2,19,21)(H,20,22)
InChIKeyIZYLRCLFVGHHOU-UHFFFAOYSA-N
XLogP1.34
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
The IUPAC name of 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide (CID 141438615) is 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide.
What is the SMILES notation for 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
The canonical SMILES for 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide is C#CCC(C(N)=O)c1cccc(OCCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
The InChIKey is IZYLRCLFVGHHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-2-4-12(13(19)21)10-5-3-6-11(9-10)23-8-7-20-14(22)15(16,17)18/h1,3,5-6,9,12H,4,7-8H2,(H2,19,21)(H,20,22).
What are the key properties of 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide?
2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide has a molecular weight of 328.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide is sourced from PubChem (CID 141438615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).