2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate

C12H9F3N2O2S — CID 47081557

IUPAC2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2nccs2)cc1)OCC(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-9-3-1-8(2-4-9)10-16-5-6-20-10/h1-6H,7H2,(H,17,18)
InChIKeyDKQZEUQNBIVOEE-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.92
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate

2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate (PubChem CID 47081557) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate
PubChem CID47081557
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2nccs2)cc1)OCC(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-9-3-1-8(2-4-9)10-16-5-6-20-10/h1-6H,7H2,(H,17,18)
InChIKeyDKQZEUQNBIVOEE-UHFFFAOYSA-N
XLogP3.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate (CID 47081557) is 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate is O=C(Nc1ccc(-c2nccs2)cc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate?
The InChIKey is DKQZEUQNBIVOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-9-3-1-8(2-4-9)10-16-5-6-20-10/h1-6H,7H2,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate has a molecular weight of 302.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4-(1,3-thiazol-2-yl)phenyl]carbamate is sourced from PubChem (CID 47081557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).