N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine

C14H12ClF3N4O2 — CID 3704436

IUPACN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4O2/c15-10-7-9(14(16,17)18)8-21-13(10)20-6-5-19-11-3-1-2-4-12(11)22(23)24/h1-4,7-8,19H,5-6H2,(H,20,21)
InChIKeyIBIFWURDGNEUJG-UHFFFAOYSA-N
MW360.72 g/mol
LogP4.19
Rot. Bonds6

About N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine

N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine (PubChem CID 3704436) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine
PubChem CID3704436
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC NameN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4O2/c15-10-7-9(14(16,17)18)8-21-13(10)20-6-5-19-11-3-1-2-4-12(11)22(23)24/h1-4,7-8,19H,5-6H2,(H,20,21)
InChIKeyIBIFWURDGNEUJG-UHFFFAOYSA-N
XLogP4.19
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine (CID 3704436) is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine is O=[N+]([O-])c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is IBIFWURDGNEUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c15-10-7-9(14(16,17)18)8-21-13(10)20-6-5-19-11-3-1-2-4-12(11)22(23)24/h1-4,7-8,19H,5-6H2,(H,20,21).
What are the key properties of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine?
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 360.72 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 3704436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).