tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid

C9H13FN2O2S — CID 71080337

IUPACtert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1nc(CF)cs1
InChIInChI=1S/C9H13FN2O2S/c1-9(2,3)12(8(13)14)7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,13,14)
InChIKeyRSIYXGITXSIKNL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid

tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid (PubChem CID 71080337) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid
PubChem CID71080337
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Nametert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1nc(CF)cs1
InChIInChI=1S/C9H13FN2O2S/c1-9(2,3)12(8(13)14)7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,13,14)
InChIKeyRSIYXGITXSIKNL-UHFFFAOYSA-N
XLogP2.90
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid (CID 71080337) is tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1nc(CF)cs1.
What is the InChIKey of tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is RSIYXGITXSIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-9(2,3)12(8(13)14)7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid?
tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 232.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(fluoromethyl)-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 71080337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).