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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Related Compounds

trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate
CID 132598437
ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 70075106
ethyl 4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 23000180
(3,3-difluorocyclopentyl)methanol;ethyl 3,3-difluorocyclopentane-1-carboxylate
CID 158542629
trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
CID 162455396
ethyl 2-[2-(4,4-difluorocyclohexyl)-6-methylphenyl]cyclopropane-1-carboxylate
CID 175990547
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270

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).