1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene

C15H13ClFNO3 — CID 11738415

IUPAC1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene
SMILESO=[N+]([O-])c1ccc(OC(CCCl)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13ClFNO3/c16-10-9-15(11-1-3-12(17)4-2-11)21-14-7-5-13(6-8-14)18(19)20/h1-8,15H,9-10H2
InChIKeyNNLKRFHDEDJMOU-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.48
Rot. Bonds6

About 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene

1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene (PubChem CID 11738415) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene
PubChem CID11738415
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene
SMILESO=[N+]([O-])c1ccc(OC(CCCl)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13ClFNO3/c16-10-9-15(11-1-3-12(17)4-2-11)21-14-7-5-13(6-8-14)18(19)20/h1-8,15H,9-10H2
InChIKeyNNLKRFHDEDJMOU-UHFFFAOYSA-N
XLogP4.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene?
The IUPAC name of 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene (CID 11738415) is 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene.
What is the SMILES notation for 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene?
The canonical SMILES for 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene is O=[N+]([O-])c1ccc(OC(CCCl)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene?
The InChIKey is NNLKRFHDEDJMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c16-10-9-15(11-1-3-12(17)4-2-11)21-14-7-5-13(6-8-14)18(19)20/h1-8,15H,9-10H2.
What are the key properties of 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene?
1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene has a molecular weight of 309.72 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene is sourced from PubChem (CID 11738415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).