1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene

C14H12FNO4 — CID 87230289

IUPAC1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene
SMILESCOc1cccc(F)c1Oc1cccc(C[N+](=O)[O-])c1
InChIInChI=1S/C14H12FNO4/c1-19-13-7-3-6-12(15)14(13)20-11-5-2-4-10(8-11)9-16(17)18/h2-8H,9H2,1H3
InChIKeyHROVZZIQOVWJFW-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.40
Rot. Bonds5

About 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene

1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene (PubChem CID 87230289) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene
PubChem CID87230289
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene
SMILESCOc1cccc(F)c1Oc1cccc(C[N+](=O)[O-])c1
InChIInChI=1S/C14H12FNO4/c1-19-13-7-3-6-12(15)14(13)20-11-5-2-4-10(8-11)9-16(17)18/h2-8H,9H2,1H3
InChIKeyHROVZZIQOVWJFW-UHFFFAOYSA-N
XLogP3.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene 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 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene?
The IUPAC name of 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene (CID 87230289) is 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene.
What is the SMILES notation for 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene?
The canonical SMILES for 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene is COc1cccc(F)c1Oc1cccc(C[N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene?
The InChIKey is HROVZZIQOVWJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c1-19-13-7-3-6-12(15)14(13)20-11-5-2-4-10(8-11)9-16(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene?
1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene has a molecular weight of 277.25 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene is sourced from PubChem (CID 87230289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).