2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide

C12H17F2NO — CID 166927418

IUPAC2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide
SMILESCCNC(=O)CC1CCCCC#CC1(F)F
InChIInChI=1S/C12H17F2NO/c1-2-15-11(16)9-10-7-5-3-4-6-8-12(10,13)14/h10H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyRCJGOPLMFNVFOQ-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.34
Rot. Bonds3

About 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide

2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide (PubChem CID 166927418) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide
PubChem CID166927418
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide
SMILESCCNC(=O)CC1CCCCC#CC1(F)F
InChIInChI=1S/C12H17F2NO/c1-2-15-11(16)9-10-7-5-3-4-6-8-12(10,13)14/h10H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyRCJGOPLMFNVFOQ-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.34
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-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide?
The IUPAC name of 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide (CID 166927418) is 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide is CCNC(=O)CC1CCCCC#CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide?
The InChIKey is RCJGOPLMFNVFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-2-15-11(16)9-10-7-5-3-4-6-8-12(10,13)14/h10H,2-5,7,9H2,1H3,(H,15,16).
What are the key properties of 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide?
2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide has a molecular weight of 229.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide is sourced from PubChem (CID 166927418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).