N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine

C12H17F3N4O3 — CID 141419201

IUPACN,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O3/c1-17(2)6-7-18(3)10-5-4-9(19(20)21)11(16-10)22-8-12(13,14)15/h4-5H,6-8H2,1-3H3
InChIKeyLTVLVFXCTKYYKU-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.93
Rot. Bonds7

About N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 141419201) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine
PubChem CID141419201
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC NameN,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O3/c1-17(2)6-7-18(3)10-5-4-9(19(20)21)11(16-10)22-8-12(13,14)15/h4-5H,6-8H2,1-3H3
InChIKeyLTVLVFXCTKYYKU-UHFFFAOYSA-N
XLogP1.93
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine (CID 141419201) is N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine is CN(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)(F)F)n1.
What is the InChIKey of N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is LTVLVFXCTKYYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3/c1-17(2)6-7-18(3)10-5-4-9(19(20)21)11(16-10)22-8-12(13,14)15/h4-5H,6-8H2,1-3H3.
What are the key properties of N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 322.29 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 141419201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).