4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene

C15H13ClFNO3 — CID 118456143

IUPAC4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-15(2,13-8-3-10(16)9-14(13)17)21-12-6-4-11(5-7-12)18(19)20/h3-9H,1-2H3
InChIKeyCSYATMXOYGLELL-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.70
Rot. Bonds4

About 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene

4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene (PubChem CID 118456143) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene
PubChem CID118456143
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-15(2,13-8-3-10(16)9-14(13)17)21-12-6-4-11(5-7-12)18(19)20/h3-9H,1-2H3
InChIKeyCSYATMXOYGLELL-UHFFFAOYSA-N
XLogP4.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.70
H-Bond Donors ≤ 50
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'}

Analyze 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]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 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene (CID 118456143) is 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene is CC(C)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene?
The InChIKey is CSYATMXOYGLELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-15(2,13-8-3-10(16)9-14(13)17)21-12-6-4-11(5-7-12)18(19)20/h3-9H,1-2H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene?
4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene has a molecular weight of 309.72 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene is sourced from PubChem (CID 118456143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).