1-tert-butyl-4-fluoro-2-isocyanobenzene

C11H12FN — CID 59701587

IUPAC1-tert-butyl-4-fluoro-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(F)ccc1C(C)(C)C
InChIInChI=1S/C11H12FN/c1-11(2,3)9-6-5-8(12)7-10(9)13-4/h5-7H,1-3H3
InChIKeyLYSOICOBEXSNNV-UHFFFAOYSA-N
MW177.22 g/mol
LogP3.67
Rot. Bonds

About 1-tert-butyl-4-fluoro-2-isocyanobenzene

1-tert-butyl-4-fluoro-2-isocyanobenzene (PubChem CID 59701587) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-2-isocyanobenzene.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-2-isocyanobenzene
PubChem CID59701587
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name1-tert-butyl-4-fluoro-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(F)ccc1C(C)(C)C
InChIInChI=1S/C11H12FN/c1-11(2,3)9-6-5-8(12)7-10(9)13-4/h5-7H,1-3H3
InChIKeyLYSOICOBEXSNNV-UHFFFAOYSA-N
XLogP3.67
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-2-isocyanobenzene?
The IUPAC name of 1-tert-butyl-4-fluoro-2-isocyanobenzene (CID 59701587) is 1-tert-butyl-4-fluoro-2-isocyanobenzene.
What is the SMILES notation for 1-tert-butyl-4-fluoro-2-isocyanobenzene?
The canonical SMILES for 1-tert-butyl-4-fluoro-2-isocyanobenzene is [C-]#[N+]c1cc(F)ccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-fluoro-2-isocyanobenzene?
The InChIKey is LYSOICOBEXSNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-11(2,3)9-6-5-8(12)7-10(9)13-4/h5-7H,1-3H3.
What are the key properties of 1-tert-butyl-4-fluoro-2-isocyanobenzene?
1-tert-butyl-4-fluoro-2-isocyanobenzene has a molecular weight of 177.22 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-2-isocyanobenzene is sourced from PubChem (CID 59701587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).