2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol

C4H2F6N2O2 — CID 13213073

IUPAC2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol
SMILESOC(O)(C(F)(F)F)C1(C(F)(F)F)N=N1
InChIInChI=1S/C4H2F6N2O2/c5-3(6,7)1(11-12-1)2(13,14)4(8,9)10/h13-14H
InChIKeyFLGLZLBGJMMSCP-UHFFFAOYSA-N
MW224.06 g/mol
LogP0.95
Rot. Bonds1

About 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol

2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol (PubChem CID 13213073) has the molecular formula C4H2F6N2O2 and a molecular weight of 224.06 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol
PubChem CID13213073
Molecular FormulaC4H2F6N2O2
Molecular Weight224.06 g/mol
Exact Mass224.00
IUPAC Name2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol
SMILESOC(O)(C(F)(F)F)C1(C(F)(F)F)N=N1
InChIInChI=1S/C4H2F6N2O2/c5-3(6,7)1(11-12-1)2(13,14)4(8,9)10/h13-14H
InChIKeyFLGLZLBGJMMSCP-UHFFFAOYSA-N
XLogP0.95
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol (CID 13213073) is 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol is OC(O)(C(F)(F)F)C1(C(F)(F)F)N=N1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol?
The InChIKey is FLGLZLBGJMMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6N2O2/c5-3(6,7)1(11-12-1)2(13,14)4(8,9)10/h13-14H.
What are the key properties of 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol?
2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol has a molecular weight of 224.06 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(trifluoromethyl)diazirin-3-yl]ethane-1,1-diol is sourced from PubChem (CID 13213073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).