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

C14H13F3N4O2 — CID 174438257

IUPACN-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)10-2-1-3-11(8-10)18-6-7-19-13-5-4-12(9-20-13)21(22)23/h1-5,8-9,18H,6-7H2,(H,19,20)
InChIKeyKLFNJNZQTKBDAB-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.53
Rot. Bonds6

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

N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 174438257) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID174438257
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC NameN-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)10-2-1-3-11(8-10)18-6-7-19-13-5-4-12(9-20-13)21(22)23/h1-5,8-9,18H,6-7H2,(H,19,20)
InChIKeyKLFNJNZQTKBDAB-UHFFFAOYSA-N
XLogP3.53
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.53
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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Related Compounds

4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 91437260
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
5-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridin-2-amine
CID 133398666
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
N-methyl-2-[(5-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 102675378
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 174438257) is N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is KLFNJNZQTKBDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-14(16,17)10-2-1-3-11(8-10)18-6-7-19-13-5-4-12(9-20-13)21(22)23/h1-5,8-9,18H,6-7H2,(H,19,20).
What are the key properties of N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 326.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 174438257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).