3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine

C18H12F6N4O2 — CID 118953440

IUPAC3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine
SMILESFC(F)(F)C1(c2ccc(OCCOc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)15(25-26-15)11-1-5-13(6-2-11)29-9-10-30-14-7-3-12(4-8-14)16(27-28-16)18(22,23)24/h1-8H,9-10H2
InChIKeyZESFXPXDSABFGS-UHFFFAOYSA-N
MW430.31 g/mol
LogP5.51
Rot. Bonds7

About 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine

3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine (PubChem CID 118953440) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine.

Molecular Properties

Compound Name3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine
PubChem CID118953440
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC Name3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine
SMILESFC(F)(F)C1(c2ccc(OCCOc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)15(25-26-15)11-1-5-13(6-2-11)29-9-10-30-14-7-3-12(4-8-14)16(27-28-16)18(22,23)24/h1-8H,9-10H2
InChIKeyZESFXPXDSABFGS-UHFFFAOYSA-N
XLogP5.51
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine?
The IUPAC name of 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine (CID 118953440) is 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine.
What is the SMILES notation for 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine?
The canonical SMILES for 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine is FC(F)(F)C1(c2ccc(OCCOc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1.
What is the InChIKey of 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine?
The InChIKey is ZESFXPXDSABFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c19-17(20,21)15(25-26-15)11-1-5-13(6-2-11)29-9-10-30-14-7-3-12(4-8-14)16(27-28-16)18(22,23)24/h1-8H,9-10H2.
What are the key properties of 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine?
3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine has a molecular weight of 430.31 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3-[4-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]phenyl]diazirine is sourced from PubChem (CID 118953440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).