3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol

C8H9F3N4O3 — CID 114094074

IUPAC3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESNc1cc([N+](=O)[O-])cc(NCC(O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)5(16)3-13-7-2-4(15(17)18)1-6(12)14-7/h1-2,5,16H,3H2,(H3,12,13,14)
InChIKeyWPDVXAGARQQASV-UHFFFAOYSA-N
MW266.18 g/mol
LogP0.91
Rot. Bonds4

About 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol

3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 114094074) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID114094074
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESNc1cc([N+](=O)[O-])cc(NCC(O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)5(16)3-13-7-2-4(15(17)18)1-6(12)14-7/h1-2,5,16H,3H2,(H3,12,13,14)
InChIKeyWPDVXAGARQQASV-UHFFFAOYSA-N
XLogP0.91
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 50.91
H-Bond Donors ≤ 53
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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Related Compounds

1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
5-[(6-amino-4-nitro-2-pyridinyl)amino]-2-methylpentan-1-ol
CID 106163382
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
4-[[(6-amino-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106138650
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine
CID 106015252
4-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
CID 114071056
6-N-[(1-methylimidazol-2-yl)methyl]-4-nitropyridine-2,6-diamine
CID 114071172
6-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitropyridine-2,6-diamine
CID 106041685
1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 113346459
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol (CID 114094074) is 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol is Nc1cc([N+](=O)[O-])cc(NCC(O)C(F)(F)F)n1.
What is the InChIKey of 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WPDVXAGARQQASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c9-8(10,11)5(16)3-13-7-2-4(15(17)18)1-6(12)14-7/h1-2,5,16H,3H2,(H3,12,13,14).
What are the key properties of 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 266.18 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-4-nitro-2-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 114094074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).