1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol

C12H16FNO3 — CID 107350515

IUPAC1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol
SMILESCC(C)C(O)CCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FNO3/c1-8(2)11(15)7-6-9-4-3-5-10(12(9)13)14(16)17/h3-5,8,11,15H,6-7H2,1-2H3
InChIKeyWCMRIABABDNQKB-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.68
Rot. Bonds5

About 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol

1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol (PubChem CID 107350515) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol
PubChem CID107350515
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol
SMILESCC(C)C(O)CCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FNO3/c1-8(2)11(15)7-6-9-4-3-5-10(12(9)13)14(16)17/h3-5,8,11,15H,6-7H2,1-2H3
InChIKeyWCMRIABABDNQKB-UHFFFAOYSA-N
XLogP2.68
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.68
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)-4-methylpentan-3-ol?
The IUPAC name of 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol (CID 107350515) is 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol.
What is the SMILES notation for 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol?
The canonical SMILES for 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol is CC(C)C(O)CCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol?
The InChIKey is WCMRIABABDNQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(2)11(15)7-6-9-4-3-5-10(12(9)13)14(16)17/h3-5,8,11,15H,6-7H2,1-2H3.
What are the key properties of 1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol?
1-(2-fluoro-3-nitrophenyl)-4-methylpentan-3-ol has a molecular weight of 241.26 g/mol, XLogP of 2.68, 5 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)-4-methylpentan-3-ol is sourced from PubChem (CID 107350515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).