(1S)-1-(4-fluorophenyl)-2-nitroethanol

C8H8FNO3 — CID 11499333

IUPAC(1S)-1-(4-fluorophenyl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C8H8FNO3/c9-7-3-1-6(2-4-7)8(11)5-10(12)13/h1-4,8,11H,5H2/t8-/m1/s1
InChIKeyVHQOMTRRZXGIFH-MRVPVSSYSA-N
MW185.15 g/mol
LogP1.14
Rot. Bonds3

About (1S)-1-(4-fluorophenyl)-2-nitroethanol

(1S)-1-(4-fluorophenyl)-2-nitroethanol (PubChem CID 11499333) has the molecular formula C8H8FNO3 and a molecular weight of 185.15 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-nitroethanol
PubChem CID11499333
Molecular FormulaC8H8FNO3
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name(1S)-1-(4-fluorophenyl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C8H8FNO3/c9-7-3-1-6(2-4-7)8(11)5-10(12)13/h1-4,8,11H,5H2/t8-/m1/s1
InChIKeyVHQOMTRRZXGIFH-MRVPVSSYSA-N
XLogP1.14
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S)-1-(4-fluorophenyl)-2-nitroethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-nitroethanol (CID 11499333) is (1S)-1-(4-fluorophenyl)-2-nitroethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-nitroethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-nitroethanol is O=[N+]([O-])C[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-nitroethanol?
The InChIKey is VHQOMTRRZXGIFH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8FNO3/c9-7-3-1-6(2-4-7)8(11)5-10(12)13/h1-4,8,11H,5H2/t8-/m1/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-nitroethanol?
(1S)-1-(4-fluorophenyl)-2-nitroethanol has a molecular weight of 185.15 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-nitroethanol is sourced from PubChem (CID 11499333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).