3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile

C15H8F4N4O5 — CID 12807391

IUPAC3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(Nc2ccc(OC(F)(F)C(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8F4N4O5/c16-14(17)15(18,19)28-10-3-1-9(2-4-10)21-13-11(22(24)25)5-8(7-20)6-12(13)23(26)27/h1-6,14,21H
InChIKeyLURQPYJDOSGJPA-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.35
Rot. Bonds7

About 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile

3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile (PubChem CID 12807391) has the molecular formula C15H8F4N4O5 and a molecular weight of 400.24 g/mol. Its IUPAC name is 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile.

Molecular Properties

Compound Name3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile
PubChem CID12807391
Molecular FormulaC15H8F4N4O5
Molecular Weight400.24 g/mol
Exact Mass400.04
IUPAC Name3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(Nc2ccc(OC(F)(F)C(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8F4N4O5/c16-14(17)15(18,19)28-10-3-1-9(2-4-10)21-13-11(22(24)25)5-8(7-20)6-12(13)23(26)27/h1-6,14,21H
InChIKeyLURQPYJDOSGJPA-UHFFFAOYSA-N
XLogP4.35
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile?
The IUPAC name of 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile (CID 12807391) is 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile.
What is the SMILES notation for 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile?
The canonical SMILES for 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile is N#Cc1cc([N+](=O)[O-])c(Nc2ccc(OC(F)(F)C(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile?
The InChIKey is LURQPYJDOSGJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N4O5/c16-14(17)15(18,19)28-10-3-1-9(2-4-10)21-13-11(22(24)25)5-8(7-20)6-12(13)23(26)27/h1-6,14,21H.
What are the key properties of 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile?
3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile has a molecular weight of 400.24 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-4-[4-(1,1,2,2-tetrafluoroethoxy)anilino]benzonitrile is sourced from PubChem (CID 12807391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).