1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol

C16H16FNO5 — CID 109415795

IUPAC1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)COc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16FNO5/c1-11-2-5-14(6-3-11)22-9-13(19)10-23-16-7-4-12(17)8-15(16)18(20)21/h2-8,13,19H,9-10H2,1H3
InChIKeyWVBLGIYMJZPKQD-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.86
Rot. Bonds7

About 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol

1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 109415795) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol
PubChem CID109415795
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)COc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16FNO5/c1-11-2-5-14(6-3-11)22-9-13(19)10-23-16-7-4-12(17)8-15(16)18(20)21/h2-8,13,19H,9-10H2,1H3
InChIKeyWVBLGIYMJZPKQD-UHFFFAOYSA-N
XLogP2.86
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-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

Related Compounds

1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 95233211
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
CID 5334112
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol (CID 109415795) is 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)COc2ccc(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is WVBLGIYMJZPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5/c1-11-2-5-14(6-3-11)22-9-13(19)10-23-16-7-4-12(17)8-15(16)18(20)21/h2-8,13,19H,9-10H2,1H3.
What are the key properties of 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol?
1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 321.30 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 109415795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).