tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate

C9H11F3N2O2S — CID 175337458

IUPACtert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1nccs1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-8(2,3)16-7(15)14(9(10,11)12)6-13-4-5-17-6/h4-5H,1-3H3
InChIKeyPUCDRPYTTGABAI-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate

tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate (PubChem CID 175337458) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate
PubChem CID175337458
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Nametert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1nccs1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-8(2,3)16-7(15)14(9(10,11)12)6-13-4-5-17-6/h4-5H,1-3H3
InChIKeyPUCDRPYTTGABAI-UHFFFAOYSA-N
XLogP3.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate?
The IUPAC name of tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate (CID 175337458) is tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate?
The canonical SMILES for tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate is CC(C)(C)OC(=O)N(c1nccs1)C(F)(F)F.
What is the InChIKey of tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate?
The InChIKey is PUCDRPYTTGABAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-8(2,3)16-7(15)14(9(10,11)12)6-13-4-5-17-6/h4-5H,1-3H3.
What are the key properties of tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate?
tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate has a molecular weight of 268.26 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 175337458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).