3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol

C13H18FNO3 — CID 107350523

IUPAC3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol
SMILESCC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)O
InChIInChI=1S/C13H18FNO3/c1-8(2)11(9(3)16)7-10-5-4-6-12(13(10)14)15(17)18/h4-6,8-9,11,16H,7H2,1-3H3
InChIKeyZJZMOBFASSSBIB-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.93
Rot. Bonds5

About 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol

3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol (PubChem CID 107350523) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol
PubChem CID107350523
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol
SMILESCC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)O
InChIInChI=1S/C13H18FNO3/c1-8(2)11(9(3)16)7-10-5-4-6-12(13(10)14)15(17)18/h4-6,8-9,11,16H,7H2,1-3H3
InChIKeyZJZMOBFASSSBIB-UHFFFAOYSA-N
XLogP2.93
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.93
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'}

Analyze 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol (CID 107350523) is 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol is CC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)O.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol?
The InChIKey is ZJZMOBFASSSBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(2)11(9(3)16)7-10-5-4-6-12(13(10)14)15(17)18/h4-6,8-9,11,16H,7H2,1-3H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol?
3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol has a molecular weight of 255.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 107350523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).