[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol

C9H7F3N2O — CID 10513097

IUPAC[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol
SMILES[3H]C([3H])(O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-4,15H,5H2/i5T2
InChIKeyUZHHTEASLDJYBO-TZZIKVLJSA-N
MW220.18 g/mol
LogP2.36
Rot. Bonds2

About [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol

[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol (PubChem CID 10513097) has the molecular formula C9H7F3N2O and a molecular weight of 220.18 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol
PubChem CID10513097
Molecular FormulaC9H7F3N2O
Molecular Weight220.18 g/mol
Exact Mass220.07
IUPAC Name[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol
SMILES[3H]C([3H])(O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-4,15H,5H2/i5T2
InChIKeyUZHHTEASLDJYBO-TZZIKVLJSA-N
XLogP2.36
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol?
The IUPAC name of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol (CID 10513097) is [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol.
What is the SMILES notation for [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol?
The canonical SMILES for [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol is [3H]C([3H])(O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol?
The InChIKey is UZHHTEASLDJYBO-TZZIKVLJSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-4,15H,5H2/i5T2.
What are the key properties of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol?
[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol has a molecular weight of 220.18 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol is sourced from PubChem (CID 10513097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).