1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol

C9H8F5N3O3 — CID 106832583

IUPAC1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC(O)C(F)F
InChIInChI=1S/C9H8F5N3O3/c10-8(11)6(18)3-15-4-1-7(9(12,13)14)16-2-5(4)17(19)20/h1-2,6,8,18H,3H2,(H,15,16)
InChIKeySRYVPRXEXOBWLU-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.05
Rot. Bonds5

About 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol

1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol (PubChem CID 106832583) has the molecular formula C9H8F5N3O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
PubChem CID106832583
Molecular FormulaC9H8F5N3O3
Molecular Weight301.17 g/mol
Exact Mass301.05
IUPAC Name1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC(O)C(F)F
InChIInChI=1S/C9H8F5N3O3/c10-8(11)6(18)3-15-4-1-7(9(12,13)14)16-2-5(4)17(19)20/h1-2,6,8,18H,3H2,(H,15,16)
InChIKeySRYVPRXEXOBWLU-UHFFFAOYSA-N
XLogP2.05
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.05
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'}

Analyze 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol
CID 103731329
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol (CID 106832583) is 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC(O)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol?
The InChIKey is SRYVPRXEXOBWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3O3/c10-8(11)6(18)3-15-4-1-7(9(12,13)14)16-2-5(4)17(19)20/h1-2,6,8,18H,3H2,(H,15,16).
What are the key properties of 1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol?
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol has a molecular weight of 301.17 g/mol, XLogP of 2.05, 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-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 106832583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).