2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine

C12H18F3N5O3 — CID 118861409

IUPAC2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18F3N5O3/c1-18(2)4-5-19(3)10-9(20(21)22)6-8(16)11(17-10)23-7-12(13,14)15/h6H,4-5,7,16H2,1-3H3
InChIKeyDXNFYDVDASLDKP-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.51
Rot. Bonds7

About 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (PubChem CID 118861409) has the molecular formula C12H18F3N5O3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
PubChem CID118861409
Molecular FormulaC12H18F3N5O3
Molecular Weight337.30 g/mol
Exact Mass337.14
IUPAC Name2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18F3N5O3/c1-18(2)4-5-19(3)10-9(20(21)22)6-8(16)11(17-10)23-7-12(13,14)15/h6H,4-5,7,16H2,1-3H3
InChIKeyDXNFYDVDASLDKP-UHFFFAOYSA-N
XLogP1.51
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (CID 118861409) is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine.
What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The InChIKey is DXNFYDVDASLDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O3/c1-18(2)4-5-19(3)10-9(20(21)22)6-8(16)11(17-10)23-7-12(13,14)15/h6H,4-5,7,16H2,1-3H3.
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine has a molecular weight of 337.30 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine is sourced from PubChem (CID 118861409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).