(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol

C13H12F3N3O3 — CID 97239732

IUPAC(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
SMILESO=[N+]([O-])c1cn(C[C@@H](O)Cc2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)11-4-2-1-3-9(11)5-10(20)6-18-7-12(17-8-18)19(21)22/h1-4,7-8,10,20H,5-6H2/t10-/m0/s1
InChIKeyCPOKZWXWPBXIOC-JTQLQIEISA-N
MW315.25 g/mol
LogP2.41
Rot. Bonds5

About (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol

(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 97239732) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID97239732
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
SMILESO=[N+]([O-])c1cn(C[C@@H](O)Cc2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)11-4-2-1-3-9(11)5-10(20)6-18-7-12(17-8-18)19(21)22/h1-4,7-8,10,20H,5-6H2/t10-/m0/s1
InChIKeyCPOKZWXWPBXIOC-JTQLQIEISA-N
XLogP2.41
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol (CID 97239732) is (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol is O=[N+]([O-])c1cn(C[C@@H](O)Cc2ccccc2C(F)(F)F)cn1.
What is the InChIKey of (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is CPOKZWXWPBXIOC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F3N3O3/c14-13(15,16)11-4-2-1-3-9(11)5-10(20)6-18-7-12(17-8-18)19(21)22/h1-4,7-8,10,20H,5-6H2/t10-/m0/s1.
What are the key properties of (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol?
(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 315.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 97239732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).