3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine

C10H7F3N2O — CID 11629980

IUPAC3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(C3CO3)cc2)N=N1
InChIInChI=1S/C10H7F3N2O/c11-10(12,13)9(14-15-9)7-3-1-6(2-4-7)8-5-16-8/h1-4,8H,5H2
InChIKeyJTAPQVIOBSBMKH-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.94
Rot. Bonds2

About 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine

3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 11629980) has the molecular formula C10H7F3N2O and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine
PubChem CID11629980
Molecular FormulaC10H7F3N2O
Molecular Weight228.17 g/mol
Exact Mass228.05
IUPAC Name3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(C3CO3)cc2)N=N1
InChIInChI=1S/C10H7F3N2O/c11-10(12,13)9(14-15-9)7-3-1-6(2-4-7)8-5-16-8/h1-4,8H,5H2
InChIKeyJTAPQVIOBSBMKH-UHFFFAOYSA-N
XLogP2.94
TPSA37.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine (CID 11629980) is 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2ccc(C3CO3)cc2)N=N1.
What is the InChIKey of 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is JTAPQVIOBSBMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O/c11-10(12,13)9(14-15-9)7-3-1-6(2-4-7)8-5-16-8/h1-4,8H,5H2.
What are the key properties of 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine?
3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 228.17 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxiran-2-yl)phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 11629980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).