2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol

C9H10F3N3O4 — CID 106749403

IUPAC2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NC(CO)CO
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)8-1-6(14-5(3-16)4-17)7(2-13-8)15(18)19/h1-2,5,16-17H,3-4H2,(H,13,14)
InChIKeyHCVLGXGHFWAXNL-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.77
Rot. Bonds5

About 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol

2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol (PubChem CID 106749403) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
PubChem CID106749403
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NC(CO)CO
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)8-1-6(14-5(3-16)4-17)7(2-13-8)15(18)19/h1-2,5,16-17H,3-4H2,(H,13,14)
InChIKeyHCVLGXGHFWAXNL-UHFFFAOYSA-N
XLogP0.77
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.77
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

2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106231519
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593

Frequently Asked Questions

What is the IUPAC name of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol (CID 106749403) is 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NC(CO)CO.
What is the InChIKey of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol?
The InChIKey is HCVLGXGHFWAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c10-9(11,12)8-1-6(14-5(3-16)4-17)7(2-13-8)15(18)19/h1-2,5,16-17H,3-4H2,(H,13,14).
What are the key properties of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol?
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol has a molecular weight of 281.19 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol is sourced from PubChem (CID 106749403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).