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

C11H13F2NO2S — CID 121301980

IUPACethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CC2CC(F)(F)C2)cs1
InChIInChI=1S/C11H13F2NO2S/c1-2-16-10(15)9-14-8(6-17-9)3-7-4-11(12,13)5-7/h6-7H,2-5H2,1H3
InChIKeyDTNCUKMWFITMLX-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.91
Rot. Bonds4

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

ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 121301980) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID121301980
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Nameethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CC2CC(F)(F)C2)cs1
InChIInChI=1S/C11H13F2NO2S/c1-2-16-10(15)9-14-8(6-17-9)3-7-4-11(12,13)5-7/h6-7H,2-5H2,1H3
InChIKeyDTNCUKMWFITMLX-UHFFFAOYSA-N
XLogP2.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate (CID 121301980) is ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CC2CC(F)(F)C2)cs1.
What is the InChIKey of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is DTNCUKMWFITMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-2-16-10(15)9-14-8(6-17-9)3-7-4-11(12,13)5-7/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 261.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 121301980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).