1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol

C9H8F4N2O3 — CID 135331109

IUPAC1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol
SMILESCC([N+](=O)[O-])C(O)(c1cccnc1F)C(F)(F)F
InChIInChI=1S/C9H8F4N2O3/c1-5(15(17)18)8(16,9(11,12)13)6-3-2-4-14-7(6)10/h2-5,16H,1H3
InChIKeyNKSGMLXPMFOSGB-UHFFFAOYSA-N
MW268.17 g/mol
LogP1.64
Rot. Bonds3

About 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol

1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol (PubChem CID 135331109) has the molecular formula C9H8F4N2O3 and a molecular weight of 268.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol
PubChem CID135331109
Molecular FormulaC9H8F4N2O3
Molecular Weight268.17 g/mol
Exact Mass268.05
IUPAC Name1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol
SMILESCC([N+](=O)[O-])C(O)(c1cccnc1F)C(F)(F)F
InChIInChI=1S/C9H8F4N2O3/c1-5(15(17)18)8(16,9(11,12)13)6-3-2-4-14-7(6)10/h2-5,16H,1H3
InChIKeyNKSGMLXPMFOSGB-UHFFFAOYSA-N
XLogP1.64
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-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

1,1,1,3,3,3-hexafluoro-2-(2-fluoro-3-pyridinyl)propan-2-ol
CID 133060408
3-(1,1-difluoroethyl)-2-fluoropyridine
CID 145371405
2-amino-2-(2-fluoro-3-pyridinyl)propan-1-ol
CID 55282307
3-methyl-1-(3-nitro-2-pyridinyl)butan-2-ol
CID 63200954
2-fluoro-3-(2-methylbutan-2-yl)pyridine
CID 146620582
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
CID 171983224
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
(2R,3R)-1,1,1-trifluoro-2-phenyl-3-pyridin-2-ylbutan-2-ol
CID 125488796
4,5-difluorobenzene-1,2-diamine;2-fluoro-3-(trifluoromethyl)pyridine
CID 159042611
3-amino-1,1,1-trifluoro-2-quinolin-5-ylpentan-2-ol
CID 81223759
2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 59735101
1,1,1-trifluoro-2-(2-methyl-3-pyridinyl)propan-2-ol
CID 127017192

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol (CID 135331109) is 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol is CC([N+](=O)[O-])C(O)(c1cccnc1F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol?
The InChIKey is NKSGMLXPMFOSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O3/c1-5(15(17)18)8(16,9(11,12)13)6-3-2-4-14-7(6)10/h2-5,16H,1H3.
What are the key properties of 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol?
1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol has a molecular weight of 268.17 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(2-fluoro-3-pyridinyl)-3-nitrobutan-2-ol is sourced from PubChem (CID 135331109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).