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

C13H11ClF3N5O2 — CID 3773884

IUPACN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cccnc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H11ClF3N5O2/c14-9-6-8(13(15,16)17)7-21-11(9)19-4-5-20-12-10(22(23)24)2-1-3-18-12/h1-3,6-7H,4-5H2,(H,18,20)(H,19,21)
InChIKeyZVZGCHWOUJKNOM-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.58
Rot. Bonds6

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

N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 3773884) has the molecular formula C13H11ClF3N5O2 and a molecular weight of 361.71 g/mol. Its IUPAC name is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID3773884
Molecular FormulaC13H11ClF3N5O2
Molecular Weight361.71 g/mol
Exact Mass361.06
IUPAC NameN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cccnc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H11ClF3N5O2/c14-9-6-8(13(15,16)17)7-21-11(9)19-4-5-20-12-10(22(23)24)2-1-3-18-12/h1-3,6-7H,4-5H2,(H,18,20)(H,19,21)
InChIKeyZVZGCHWOUJKNOM-UHFFFAOYSA-N
XLogP3.58
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine (CID 3773884) is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1cccnc1NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is ZVZGCHWOUJKNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5O2/c14-9-6-8(13(15,16)17)7-21-11(9)19-4-5-20-12-10(22(23)24)2-1-3-18-12/h1-3,6-7H,4-5H2,(H,18,20)(H,19,21).
What are the key properties of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 361.71 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 3773884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).