[4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate

C11H16Cl3NO4 — CID 87900750

IUPAC[4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate
SMILESO=COC1CCC(CNC(=O)OCC(Cl)(Cl)Cl)CC1
InChIInChI=1S/C11H16Cl3NO4/c12-11(13,14)6-18-10(17)15-5-8-1-3-9(4-2-8)19-7-16/h7-9H,1-6H2,(H,15,17)
InChIKeyORTUMDCMWFEUKY-UHFFFAOYSA-N
MW332.61 g/mol
LogP2.81
Rot. Bonds5

About [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate

[4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate (PubChem CID 87900750) has the molecular formula C11H16Cl3NO4 and a molecular weight of 332.61 g/mol. Its IUPAC name is [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate.

Molecular Properties

Compound Name[4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate
PubChem CID87900750
Molecular FormulaC11H16Cl3NO4
Molecular Weight332.61 g/mol
Exact Mass331.01
IUPAC Name[4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate
SMILESO=COC1CCC(CNC(=O)OCC(Cl)(Cl)Cl)CC1
InChIInChI=1S/C11H16Cl3NO4/c12-11(13,14)6-18-10(17)15-5-8-1-3-9(4-2-8)19-7-16/h7-9H,1-6H2,(H,15,17)
InChIKeyORTUMDCMWFEUKY-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate 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 [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate?
The IUPAC name of [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate (CID 87900750) is [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate.
What is the SMILES notation for [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate?
The canonical SMILES for [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate is O=COC1CCC(CNC(=O)OCC(Cl)(Cl)Cl)CC1.
What is the InChIKey of [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate?
The InChIKey is ORTUMDCMWFEUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl3NO4/c12-11(13,14)6-18-10(17)15-5-8-1-3-9(4-2-8)19-7-16/h7-9H,1-6H2,(H,15,17).
What are the key properties of [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate?
[4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate has a molecular weight of 332.61 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2,2-trichloroethoxycarbonylamino)methyl]cyclohexyl] formate is sourced from PubChem (CID 87900750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).