2,4,5-trifluoro-6-nitrobenzene-1,3-diamine

C6H4F3N3O2 — CID 3623219

IUPAC2,4,5-trifluoro-6-nitrobenzene-1,3-diamine
SMILESNc1c(F)c(N)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C6H4F3N3O2/c7-1-2(8)6(12(13)14)5(11)3(9)4(1)10/h10-11H2
InChIKeyHGYLISKVTLKRJJ-UHFFFAOYSA-N
MW207.11 g/mol
LogP1.18
Rot. Bonds1

About 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine

2,4,5-trifluoro-6-nitrobenzene-1,3-diamine (PubChem CID 3623219) has the molecular formula C6H4F3N3O2 and a molecular weight of 207.11 g/mol. Its IUPAC name is 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name2,4,5-trifluoro-6-nitrobenzene-1,3-diamine
PubChem CID3623219
Molecular FormulaC6H4F3N3O2
Molecular Weight207.11 g/mol
Exact Mass207.03
IUPAC Name2,4,5-trifluoro-6-nitrobenzene-1,3-diamine
SMILESNc1c(F)c(N)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C6H4F3N3O2/c7-1-2(8)6(12(13)14)5(11)3(9)4(1)10/h10-11H2
InChIKeyHGYLISKVTLKRJJ-UHFFFAOYSA-N
XLogP1.18
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine?
The IUPAC name of 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine (CID 3623219) is 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine.
What is the SMILES notation for 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine?
The canonical SMILES for 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine is Nc1c(F)c(N)c([N+](=O)[O-])c(F)c1F.
What is the InChIKey of 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine?
The InChIKey is HGYLISKVTLKRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O2/c7-1-2(8)6(12(13)14)5(11)3(9)4(1)10/h10-11H2.
What are the key properties of 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine?
2,4,5-trifluoro-6-nitrobenzene-1,3-diamine has a molecular weight of 207.11 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine is sourced from PubChem (CID 3623219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).