2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide

C16H15F2NO3 — CID 59202334

IUPAC2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide
SMILESC#CCOc1cc(F)c(C(=O)NC2CCCCC2=O)cc1F
InChIInChI=1S/C16H15F2NO3/c1-2-7-22-15-9-11(17)10(8-12(15)18)16(21)19-13-5-3-4-6-14(13)20/h1,8-9,13H,3-7H2,(H,19,21)
InChIKeyPJFGGMJVARNVCY-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.22
Rot. Bonds4

About 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide

2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide (PubChem CID 59202334) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide
PubChem CID59202334
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Name2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide
SMILESC#CCOc1cc(F)c(C(=O)NC2CCCCC2=O)cc1F
InChIInChI=1S/C16H15F2NO3/c1-2-7-22-15-9-11(17)10(8-12(15)18)16(21)19-13-5-3-4-6-14(13)20/h1,8-9,13H,3-7H2,(H,19,21)
InChIKeyPJFGGMJVARNVCY-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide?
The IUPAC name of 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide (CID 59202334) is 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide.
What is the SMILES notation for 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide?
The canonical SMILES for 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide is C#CCOc1cc(F)c(C(=O)NC2CCCCC2=O)cc1F.
What is the InChIKey of 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide?
The InChIKey is PJFGGMJVARNVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3/c1-2-7-22-15-9-11(17)10(8-12(15)18)16(21)19-13-5-3-4-6-14(13)20/h1,8-9,13H,3-7H2,(H,19,21).
What are the key properties of 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide?
2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide has a molecular weight of 307.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(2-oxocyclohexyl)-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 59202334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).