2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile

C15H11FN2O3 — CID 82152196

IUPAC2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile
SMILESN#CCc1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN2O3/c16-13-3-1-2-12(8-13)10-21-15-5-4-11(6-7-17)9-14(15)18(19)20/h1-5,8-9H,6,10H2
InChIKeyJIRAKRLCTZGBOO-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile

2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile (PubChem CID 82152196) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile
PubChem CID82152196
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile
SMILESN#CCc1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN2O3/c16-13-3-1-2-12(8-13)10-21-15-5-4-11(6-7-17)9-14(15)18(19)20/h1-5,8-9H,6,10H2
InChIKeyJIRAKRLCTZGBOO-UHFFFAOYSA-N
XLogP3.38
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.38
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 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile 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 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile?
The IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile (CID 82152196) is 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile is N#CCc1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile?
The InChIKey is JIRAKRLCTZGBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-13-3-1-2-12(8-13)10-21-15-5-4-11(6-7-17)9-14(15)18(19)20/h1-5,8-9H,6,10H2.
What are the key properties of 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile?
2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile has a molecular weight of 286.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile is sourced from PubChem (CID 82152196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).