1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene

C13H17F2NO2 — CID 59667843

IUPAC1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
SMILESCC(C)(C)C(CF)C(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)11(8-14)12(15)9-4-6-10(7-5-9)16(17)18/h4-7,11-12H,8H2,1-3H3
InChIKeyPYOZJHDBXKNUII-UHFFFAOYSA-N
MW257.28 g/mol
LogP4.24
Rot. Bonds4

About 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene

1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene (PubChem CID 59667843) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
PubChem CID59667843
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
SMILESCC(C)(C)C(CF)C(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)11(8-14)12(15)9-4-6-10(7-5-9)16(17)18/h4-7,11-12H,8H2,1-3H3
InChIKeyPYOZJHDBXKNUII-UHFFFAOYSA-N
XLogP4.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 54.24
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-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The IUPAC name of 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene (CID 59667843) is 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene.
What is the SMILES notation for 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The canonical SMILES for 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene is CC(C)(C)C(CF)C(F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The InChIKey is PYOZJHDBXKNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-13(2,3)11(8-14)12(15)9-4-6-10(7-5-9)16(17)18/h4-7,11-12H,8H2,1-3H3.
What are the key properties of 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene has a molecular weight of 257.28 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene is sourced from PubChem (CID 59667843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).