2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid

C14H17F2NO2S — CID 118009055

IUPAC2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1csc(C2CC(F)(F)C2)n1
InChIInChI=1S/C14H17F2NO2S/c15-14(16)5-8(6-14)12-17-11(7-20-12)9-3-1-2-4-10(9)13(18)19/h7-10H,1-6H2,(H,18,19)
InChIKeyLJAQWTKSVZPDIS-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.01
Rot. Bonds3

About 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid

2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 118009055) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid
PubChem CID118009055
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1csc(C2CC(F)(F)C2)n1
InChIInChI=1S/C14H17F2NO2S/c15-14(16)5-8(6-14)12-17-11(7-20-12)9-3-1-2-4-10(9)13(18)19/h7-10H,1-6H2,(H,18,19)
InChIKeyLJAQWTKSVZPDIS-UHFFFAOYSA-N
XLogP4.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid (CID 118009055) is 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1csc(C2CC(F)(F)C2)n1.
What is the InChIKey of 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LJAQWTKSVZPDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-14(16)5-8(6-14)12-17-11(7-20-12)9-3-1-2-4-10(9)13(18)19/h7-10H,1-6H2,(H,18,19).
What are the key properties of 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid?
2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118009055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).