1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol

C13H18FNO3 — CID 107350525

IUPAC1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol
SMILESCC(C)CC(O)CCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FNO3/c1-9(2)8-11(16)7-6-10-4-3-5-12(13(10)14)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyLYMRFVHWPSUJQF-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.07
Rot. Bonds6

About 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol

1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol (PubChem CID 107350525) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol.

Molecular Properties

Compound Name1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol
PubChem CID107350525
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol
SMILESCC(C)CC(O)CCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FNO3/c1-9(2)8-11(16)7-6-10-4-3-5-12(13(10)14)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyLYMRFVHWPSUJQF-UHFFFAOYSA-N
XLogP3.07
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.07
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 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol?
The IUPAC name of 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol (CID 107350525) is 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol.
What is the SMILES notation for 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol?
The canonical SMILES for 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol is CC(C)CC(O)CCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol?
The InChIKey is LYMRFVHWPSUJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(2)8-11(16)7-6-10-4-3-5-12(13(10)14)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3.
What are the key properties of 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol?
1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol has a molecular weight of 255.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-nitrophenyl)-5-methylhexan-3-ol is sourced from PubChem (CID 107350525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).