azane;2,2,2-trichloroethane-1,1-diol

C2H6Cl3NO2 — CID 173440333

IUPACazane;2,2,2-trichloroethane-1,1-diol
SMILESN.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O2.H3N/c3-2(4,5)1(6)7;/h1,6-7H;1H3
InChIKeyBZRLSDAGIQSJNQ-UHFFFAOYSA-N
MW182.43 g/mol
LogP0.83
Rot. Bonds

About azane;2,2,2-trichloroethane-1,1-diol

azane;2,2,2-trichloroethane-1,1-diol (PubChem CID 173440333) has the molecular formula C2H6Cl3NO2 and a molecular weight of 182.43 g/mol. Its IUPAC name is azane;2,2,2-trichloroethane-1,1-diol.

Molecular Properties

Compound Nameazane;2,2,2-trichloroethane-1,1-diol
PubChem CID173440333
Molecular FormulaC2H6Cl3NO2
Molecular Weight182.43 g/mol
Exact Mass180.95
IUPAC Nameazane;2,2,2-trichloroethane-1,1-diol
SMILESN.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O2.H3N/c3-2(4,5)1(6)7;/h1,6-7H;1H3
InChIKeyBZRLSDAGIQSJNQ-UHFFFAOYSA-N
XLogP0.83
TPSA75.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.43
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azane;2,2,2-trichloroethane-1,1-diol?
The IUPAC name of azane;2,2,2-trichloroethane-1,1-diol (CID 173440333) is azane;2,2,2-trichloroethane-1,1-diol.
What is the SMILES notation for azane;2,2,2-trichloroethane-1,1-diol?
The canonical SMILES for azane;2,2,2-trichloroethane-1,1-diol is N.OC(O)C(Cl)(Cl)Cl.
What is the InChIKey of azane;2,2,2-trichloroethane-1,1-diol?
The InChIKey is BZRLSDAGIQSJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O2.H3N/c3-2(4,5)1(6)7;/h1,6-7H;1H3.
What are the key properties of azane;2,2,2-trichloroethane-1,1-diol?
azane;2,2,2-trichloroethane-1,1-diol has a molecular weight of 182.43 g/mol, XLogP of 0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 173440333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).