ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate

C13H17F2NO2S — CID 90025796

IUPACethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CC2CCC(F)(F)CC2)cs1
InChIInChI=1S/C13H17F2NO2S/c1-2-18-12(17)11-16-10(8-19-11)7-9-3-5-13(14,15)6-4-9/h8-9H,2-7H2,1H3
InChIKeyHVVCDNHKJOVIAW-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.69
Rot. Bonds4

About ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 90025796) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID90025796
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Nameethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CC2CCC(F)(F)CC2)cs1
InChIInChI=1S/C13H17F2NO2S/c1-2-18-12(17)11-16-10(8-19-11)7-9-3-5-13(14,15)6-4-9/h8-9H,2-7H2,1H3
InChIKeyHVVCDNHKJOVIAW-UHFFFAOYSA-N
XLogP3.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate (CID 90025796) is ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CC2CCC(F)(F)CC2)cs1.
What is the InChIKey of ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is HVVCDNHKJOVIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-2-18-12(17)11-16-10(8-19-11)7-9-3-5-13(14,15)6-4-9/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 90025796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).