2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol

C10H12FNO3 — CID 118318119

IUPAC2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol
SMILESCc1cc(C(C)(CO)[N+](=O)[O-])ccc1F
InChIInChI=1S/C10H12FNO3/c1-7-5-8(3-4-9(7)11)10(2,6-13)12(14)15/h3-5,13H,6H2,1-2H3
InChIKeyYGTJLMIAUMCIFI-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.62
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol

2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol (PubChem CID 118318119) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol
PubChem CID118318119
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol
SMILESCc1cc(C(C)(CO)[N+](=O)[O-])ccc1F
InChIInChI=1S/C10H12FNO3/c1-7-5-8(3-4-9(7)11)10(2,6-13)12(14)15/h3-5,13H,6H2,1-2H3
InChIKeyYGTJLMIAUMCIFI-UHFFFAOYSA-N
XLogP1.62
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.62
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 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol (CID 118318119) is 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol is Cc1cc(C(C)(CO)[N+](=O)[O-])ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol?
The InChIKey is YGTJLMIAUMCIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-7-5-8(3-4-9(7)11)10(2,6-13)12(14)15/h3-5,13H,6H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol?
2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol has a molecular weight of 213.21 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-2-nitropropan-1-ol is sourced from PubChem (CID 118318119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).