4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide

C15H18F3NO3 — CID 86930576

IUPAC4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
SMILESC=CCOc1ccc(C(=O)NCCCOCC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-2-9-22-13-6-4-12(5-7-13)14(20)19-8-3-10-21-11-15(16,17)18/h2,4-7H,1,3,8-11H2,(H,19,20)
InChIKeyNNPKLFOJZWQDHD-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.95
Rot. Bonds9

About 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide

4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide (PubChem CID 86930576) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide.

Molecular Properties

Compound Name4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
PubChem CID86930576
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
SMILESC=CCOc1ccc(C(=O)NCCCOCC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-2-9-22-13-6-4-12(5-7-13)14(20)19-8-3-10-21-11-15(16,17)18/h2,4-7H,1,3,8-11H2,(H,19,20)
InChIKeyNNPKLFOJZWQDHD-UHFFFAOYSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
The IUPAC name of 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide (CID 86930576) is 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide.
What is the SMILES notation for 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
The canonical SMILES for 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide is C=CCOc1ccc(C(=O)NCCCOCC(F)(F)F)cc1.
What is the InChIKey of 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
The InChIKey is NNPKLFOJZWQDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-2-9-22-13-6-4-12(5-7-13)14(20)19-8-3-10-21-11-15(16,17)18/h2,4-7H,1,3,8-11H2,(H,19,20).
What are the key properties of 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide has a molecular weight of 317.31 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide is sourced from PubChem (CID 86930576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).