1-fluoro-3-(3-nitro-2-phenylpropyl)benzene

C15H14FNO2 — CID 122217793

IUPAC1-fluoro-3-(3-nitro-2-phenylpropyl)benzene
SMILESO=[N+]([O-])CC(Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C15H14FNO2/c16-15-8-4-5-12(10-15)9-14(11-17(18)19)13-6-2-1-3-7-13/h1-8,10,14H,9,11H2
InChIKeyFDCTYNOUBOIYNI-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.43
Rot. Bonds5

About 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene

1-fluoro-3-(3-nitro-2-phenylpropyl)benzene (PubChem CID 122217793) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(3-nitro-2-phenylpropyl)benzene
PubChem CID122217793
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name1-fluoro-3-(3-nitro-2-phenylpropyl)benzene
SMILESO=[N+]([O-])CC(Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C15H14FNO2/c16-15-8-4-5-12(10-15)9-14(11-17(18)19)13-6-2-1-3-7-13/h1-8,10,14H,9,11H2
InChIKeyFDCTYNOUBOIYNI-UHFFFAOYSA-N
XLogP3.43
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-3-(3-nitro-2-phenylpropyl)benzene?
The IUPAC name of 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene (CID 122217793) is 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene.
What is the SMILES notation for 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene?
The canonical SMILES for 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene is O=[N+]([O-])CC(Cc1cccc(F)c1)c1ccccc1.
What is the InChIKey of 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene?
The InChIKey is FDCTYNOUBOIYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c16-15-8-4-5-12(10-15)9-14(11-17(18)19)13-6-2-1-3-7-13/h1-8,10,14H,9,11H2.
What are the key properties of 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene?
1-fluoro-3-(3-nitro-2-phenylpropyl)benzene has a molecular weight of 259.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(3-nitro-2-phenylpropyl)benzene is sourced from PubChem (CID 122217793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).