2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate

C12H10Cl3FN2O2S — CID 127025657

IUPAC2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H10Cl3FN2O2S/c1-6(17-11(19)20-5-12(13,14)15)10-18-8-3-2-7(16)4-9(8)21-10/h2-4,6H,5H2,1H3,(H,17,19)/t6-/m1/s1
InChIKeyUFQJJHFCVICJPI-ZCFIWIBFSA-N
MW371.65 g/mol
LogP4.59
Rot. Bonds3

About 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate

2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate (PubChem CID 127025657) has the molecular formula C12H10Cl3FN2O2S and a molecular weight of 371.65 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
PubChem CID127025657
Molecular FormulaC12H10Cl3FN2O2S
Molecular Weight371.65 g/mol
Exact Mass369.95
IUPAC Name2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H10Cl3FN2O2S/c1-6(17-11(19)20-5-12(13,14)15)10-18-8-3-2-7(16)4-9(8)21-10/h2-4,6H,5H2,1H3,(H,17,19)/t6-/m1/s1
InChIKeyUFQJJHFCVICJPI-ZCFIWIBFSA-N
XLogP4.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate (CID 127025657) is 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate is C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1nc2ccc(F)cc2s1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The InChIKey is UFQJJHFCVICJPI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H10Cl3FN2O2S/c1-6(17-11(19)20-5-12(13,14)15)10-18-8-3-2-7(16)4-9(8)21-10/h2-4,6H,5H2,1H3,(H,17,19)/t6-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate has a molecular weight of 371.65 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 127025657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).