N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline

C9H4F6N4O4 — CID 3035262

IUPACN-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4F6N4O4/c10-8(11,12)7(9(13,14)15)17-16-5-2-1-4(18(20)21)3-6(5)19(22)23/h1-3,16H
InChIKeyPRQSQTUYRLNJPH-UHFFFAOYSA-N
MW346.14 g/mol
LogP3.40
Rot. Bonds4

About N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline

N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline (PubChem CID 3035262) has the molecular formula C9H4F6N4O4 and a molecular weight of 346.14 g/mol. Its IUPAC name is N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline
PubChem CID3035262
Molecular FormulaC9H4F6N4O4
Molecular Weight346.14 g/mol
Exact Mass346.01
IUPAC NameN-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4F6N4O4/c10-8(11,12)7(9(13,14)15)17-16-5-2-1-4(18(20)21)3-6(5)19(22)23/h1-3,16H
InChIKeyPRQSQTUYRLNJPH-UHFFFAOYSA-N
XLogP3.40
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline (CID 3035262) is N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NN=C(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline?
The InChIKey is PRQSQTUYRLNJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N4O4/c10-8(11,12)7(9(13,14)15)17-16-5-2-1-4(18(20)21)3-6(5)19(22)23/h1-3,16H.
What are the key properties of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline?
N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline has a molecular weight of 346.14 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 3035262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).