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

C9H10F3N3O2 — CID 2728280

IUPACN'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2
InChIKeyZKBIYCKAMFKCNV-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.98
Rot. Bonds4

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

N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 2728280) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID2728280
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC NameN'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2
InChIKeyZKBIYCKAMFKCNV-UHFFFAOYSA-N
XLogP1.98
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 2728280) is N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is ZKBIYCKAMFKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2.
What are the key properties of N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 249.19 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 2728280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).