2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C23H12F6N2O3 — CID 2800089

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H12F6N2O3/c24-22(25,26)17-5-1-14(2-6-17)11-16(13-30)15-3-8-19(9-4-15)34-21-10-7-18(23(27,28)29)12-20(21)31(32)33/h1-12H
InChIKeyBJKCXFBGZPFNHL-UHFFFAOYSA-N
MW478.35 g/mol
LogP7.49
Rot. Bonds5

About 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2800089) has the molecular formula C23H12F6N2O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2800089
Molecular FormulaC23H12F6N2O3
Molecular Weight478.35 g/mol
Exact Mass478.08
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H12F6N2O3/c24-22(25,26)17-5-1-14(2-6-17)11-16(13-30)15-3-8-19(9-4-15)34-21-10-7-18(23(27,28)29)12-20(21)31(32)33/h1-12H
InChIKeyBJKCXFBGZPFNHL-UHFFFAOYSA-N
XLogP7.49
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2800089) is 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is BJKCXFBGZPFNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N2O3/c24-22(25,26)17-5-1-14(2-6-17)11-16(13-30)15-3-8-19(9-4-15)34-21-10-7-18(23(27,28)29)12-20(21)31(32)33/h1-12H.
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 478.35 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2800089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).