1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine

C12H18F3N5O3 — CID 153380488

IUPAC1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCNCC(c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C12H18F3N5O3/c1-17-5-9(19(2)3)10-8(20(21)22)4-7(16)11(18-10)23-6-12(13,14)15/h4,9,17H,5-6,16H2,1-3H3
InChIKeyVBMNDSNDEZDBDC-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.34
Rot. Bonds7

About 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine

1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 153380488) has the molecular formula C12H18F3N5O3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID153380488
Molecular FormulaC12H18F3N5O3
Molecular Weight337.30 g/mol
Exact Mass337.14
IUPAC Name1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCNCC(c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C12H18F3N5O3/c1-17-5-9(19(2)3)10-8(20(21)22)4-7(16)11(18-10)23-6-12(13,14)15/h4,9,17H,5-6,16H2,1-3H3
InChIKeyVBMNDSNDEZDBDC-UHFFFAOYSA-N
XLogP1.34
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
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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Related Compounds

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
N-(1-methoxybutan-2-yl)-6-methyl-3-nitro-2-[4-(trifluoromethoxy)phenoxy]pyridin-4-amine
CID 21912244
6-Methyl-3-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 23110950
2-ethoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine
CID 67439113
(6-methyl-5-nitro-2-pyridinyl) (E)-4,4,4-trifluoro-N,3-dimethylbut-2-enimidate
CID 70916079
2-(2-Methoxyethoxy)-3-nitro-6-(trifluoromethyl)pyridine
CID 90156256
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
CID 130205878
1-[6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N',N'-trimethylethane-1,2-diamine
CID 130206033
1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N',N'-trimethylethane-1,2-diamine
CID 130206039
N-methyl-6-propoxy-2-(trifluoromethyl)pyridin-3-amine
CID 132156535
6-(2,2-difluoroethoxy)-N,2-dimethylpyridin-3-amine
CID 151133341
5-fluoro-N,2-dimethyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 152170079

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (CID 153380488) is 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is CNCC(c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-])N(C)C.
What is the InChIKey of 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is VBMNDSNDEZDBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O3/c1-17-5-9(19(2)3)10-8(20(21)22)4-7(16)11(18-10)23-6-12(13,14)15/h4,9,17H,5-6,16H2,1-3H3.
What are the key properties of 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 337.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 153380488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).