N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

C9H9F3N4O4 — CID 2803875

IUPACN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N4O4/c10-9(11,12)5-3-6(15(17)18)8(14-2-1-13)7(4-5)16(19)20/h3-4,14H,1-2,13H2
InChIKeyPGYPKWYXBKLRFP-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.89
Rot. Bonds5

About N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 2803875) has the molecular formula C9H9F3N4O4 and a molecular weight of 294.19 g/mol. Its IUPAC name is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID2803875
Molecular FormulaC9H9F3N4O4
Molecular Weight294.19 g/mol
Exact Mass294.06
IUPAC NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N4O4/c10-9(11,12)5-3-6(15(17)18)8(14-2-1-13)7(4-5)16(19)20/h3-4,14H,1-2,13H2
InChIKeyPGYPKWYXBKLRFP-UHFFFAOYSA-N
XLogP1.89
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 2803875) is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is NCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is PGYPKWYXBKLRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O4/c10-9(11,12)5-3-6(15(17)18)8(14-2-1-13)7(4-5)16(19)20/h3-4,14H,1-2,13H2.
What are the key properties of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 294.19 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 2803875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).