2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate

C16H8Cl4F2N2O3 — CID 171548166

IUPAC2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate
SMILESO=C(Nc1noc2cc(Cl)cc(-c3c(F)cccc3F)c12)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H8Cl4F2N2O3/c17-7-4-8(12-9(21)2-1-3-10(12)22)13-11(5-7)27-24-14(13)23-15(25)26-6-16(18,19)20/h1-5H,6H2,(H,23,24,25)
InChIKeyZAAOSDYJOHHHGE-UHFFFAOYSA-N
MW456.06 g/mol
LogP6.35
Rot. Bonds3

About 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate

2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate (PubChem CID 171548166) has the molecular formula C16H8Cl4F2N2O3 and a molecular weight of 456.06 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate
PubChem CID171548166
Molecular FormulaC16H8Cl4F2N2O3
Molecular Weight456.06 g/mol
Exact Mass453.93
IUPAC Name2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate
SMILESO=C(Nc1noc2cc(Cl)cc(-c3c(F)cccc3F)c12)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H8Cl4F2N2O3/c17-7-4-8(12-9(21)2-1-3-10(12)22)13-11(5-7)27-24-14(13)23-15(25)26-6-16(18,19)20/h1-5H,6H2,(H,23,24,25)
InChIKeyZAAOSDYJOHHHGE-UHFFFAOYSA-N
XLogP6.35
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate (CID 171548166) is 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate is O=C(Nc1noc2cc(Cl)cc(-c3c(F)cccc3F)c12)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate?
The InChIKey is ZAAOSDYJOHHHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4F2N2O3/c17-7-4-8(12-9(21)2-1-3-10(12)22)13-11(5-7)27-24-14(13)23-15(25)26-6-16(18,19)20/h1-5H,6H2,(H,23,24,25).
What are the key properties of 2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate?
2,2,2-trichloroethyl N-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 456.06 g/mol, XLogP of 6.35, 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-[6-chloro-4-(2,6-difluorophenyl)-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 171548166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).