ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate

C16H17F2NO2 — CID 118309045

IUPACethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CCC1C#Cc1ccccn1
InChIInChI=1S/C16H17F2NO2/c1-2-21-15(20)14-11-16(17,18)9-8-12(14)6-7-13-5-3-4-10-19-13/h3-5,10,12,14H,2,8-9,11H2,1H3
InChIKeyWLHUHGQERVHQEE-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.05
Rot. Bonds2

About ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate

ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate (PubChem CID 118309045) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate
PubChem CID118309045
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Nameethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CCC1C#Cc1ccccn1
InChIInChI=1S/C16H17F2NO2/c1-2-21-15(20)14-11-16(17,18)9-8-12(14)6-7-13-5-3-4-10-19-13/h3-5,10,12,14H,2,8-9,11H2,1H3
InChIKeyWLHUHGQERVHQEE-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
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 ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate (CID 118309045) is ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate is CCOC(=O)C1CC(F)(F)CCC1C#Cc1ccccn1.
What is the InChIKey of ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate?
The InChIKey is WLHUHGQERVHQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-2-21-15(20)14-11-16(17,18)9-8-12(14)6-7-13-5-3-4-10-19-13/h3-5,10,12,14H,2,8-9,11H2,1H3.
What are the key properties of ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate?
ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118309045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).