[2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene

C18H14F6N2O — CID 178096638

IUPAC[2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene
SMILES[H]/N=N/C(C[C@H]1CO1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F6N2O/c19-17(20,21)13-5-1-11(2-6-13)16(26-25,9-15-10-27-15)12-3-7-14(8-4-12)18(22,23)24/h1-8,15,25H,9-10H2/b26-25+/t15-/m0/s1
InChIKeyIZFGHWGDAIZANR-RZJDRKADSA-N
MW388.31 g/mol
LogP5.79
Rot. Bonds5

About [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene

[2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene (PubChem CID 178096638) has the molecular formula C18H14F6N2O and a molecular weight of 388.31 g/mol. Its IUPAC name is [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene.

Molecular Properties

Compound Name[2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene
PubChem CID178096638
Molecular FormulaC18H14F6N2O
Molecular Weight388.31 g/mol
Exact Mass388.10
IUPAC Name[2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene
SMILES[H]/N=N/C(C[C@H]1CO1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F6N2O/c19-17(20,21)13-5-1-11(2-6-13)16(26-25,9-15-10-27-15)12-3-7-14(8-4-12)18(22,23)24/h1-8,15,25H,9-10H2/b26-25+/t15-/m0/s1
InChIKeyIZFGHWGDAIZANR-RZJDRKADSA-N
XLogP5.79
TPSA48.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene?
The IUPAC name of [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene (CID 178096638) is [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene.
What is the SMILES notation for [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene?
The canonical SMILES for [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene is [H]/N=N/C(C[C@H]1CO1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene?
The InChIKey is IZFGHWGDAIZANR-RZJDRKADSA-N. The full InChI is InChI=1S/C18H14F6N2O/c19-17(20,21)13-5-1-11(2-6-13)16(26-25,9-15-10-27-15)12-3-7-14(8-4-12)18(22,23)24/h1-8,15,25H,9-10H2/b26-25+/t15-/m0/s1.
What are the key properties of [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene?
[2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene has a molecular weight of 388.31 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-oxiran-2-yl]-1,1-bis[4-(trifluoromethyl)phenyl]ethyl]diazene is sourced from PubChem (CID 178096638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).