2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate

C12H11Cl3F3NO5 — CID 126674575

IUPAC2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate
SMILESCOc1c(CO)cc(OC(F)(F)F)cc1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3F3NO5/c1-22-9-6(4-20)2-7(24-12(16,17)18)3-8(9)19-10(21)23-5-11(13,14)15/h2-3,20H,4-5H2,1H3,(H,19,21)
InChIKeyARRWVCWNVGTIGB-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.00
Rot. Bonds5

About 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate

2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate (PubChem CID 126674575) has the molecular formula C12H11Cl3F3NO5 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate
PubChem CID126674575
Molecular FormulaC12H11Cl3F3NO5
Molecular Weight412.58 g/mol
Exact Mass410.97
IUPAC Name2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate
SMILESCOc1c(CO)cc(OC(F)(F)F)cc1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3F3NO5/c1-22-9-6(4-20)2-7(24-12(16,17)18)3-8(9)19-10(21)23-5-11(13,14)15/h2-3,20H,4-5H2,1H3,(H,19,21)
InChIKeyARRWVCWNVGTIGB-UHFFFAOYSA-N
XLogP4.00
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate (CID 126674575) is 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate is COc1c(CO)cc(OC(F)(F)F)cc1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is ARRWVCWNVGTIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3F3NO5/c1-22-9-6(4-20)2-7(24-12(16,17)18)3-8(9)19-10(21)23-5-11(13,14)15/h2-3,20H,4-5H2,1H3,(H,19,21).
What are the key properties of 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate?
2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 412.58 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 126674575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).