1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol

C8H9F2N3O3 — CID 103731329

IUPAC1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol
SMILESO=[N+]([O-])c1cnccc1NCC(O)C(F)F
InChIInChI=1S/C8H9F2N3O3/c9-8(10)7(14)4-12-5-1-2-11-3-6(5)13(15)16/h1-3,7-8,14H,4H2,(H,11,12)
InChIKeyDJVKTRRSLVHLGD-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.03
Rot. Bonds5

About 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol

1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol (PubChem CID 103731329) has the molecular formula C8H9F2N3O3 and a molecular weight of 233.17 g/mol. Its IUPAC name is 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol
PubChem CID103731329
Molecular FormulaC8H9F2N3O3
Molecular Weight233.17 g/mol
Exact Mass233.06
IUPAC Name1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol
SMILESO=[N+]([O-])c1cnccc1NCC(O)C(F)F
InChIInChI=1S/C8H9F2N3O3/c9-8(10)7(14)4-12-5-1-2-11-3-6(5)13(15)16/h1-3,7-8,14H,4H2,(H,11,12)
InChIKeyDJVKTRRSLVHLGD-UHFFFAOYSA-N
XLogP1.03
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]ethanol
CID 63239113
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
CID 62877447
N-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol (CID 103731329) is 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol is O=[N+]([O-])c1cnccc1NCC(O)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol?
The InChIKey is DJVKTRRSLVHLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O3/c9-8(10)7(14)4-12-5-1-2-11-3-6(5)13(15)16/h1-3,7-8,14H,4H2,(H,11,12).
What are the key properties of 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol?
1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol has a molecular weight of 233.17 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol is sourced from PubChem (CID 103731329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).