3-(2-fluoro-1-isocyano-2-methylpropyl)phenol

C11H12FNO — CID 84772700

IUPAC3-(2-fluoro-1-isocyano-2-methylpropyl)phenol
SMILES[C-]#[N+]C(c1cccc(O)c1)C(C)(C)F
InChIInChI=1S/C11H12FNO/c1-11(2,12)10(13-3)8-5-4-6-9(14)7-8/h4-7,10,14H,1-2H3
InChIKeyULHNDBCPQMHTRI-UHFFFAOYSA-N
MW193.22 g/mol
LogP3.10
Rot. Bonds2

About 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol

3-(2-fluoro-1-isocyano-2-methylpropyl)phenol (PubChem CID 84772700) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol.

Molecular Properties

Compound Name3-(2-fluoro-1-isocyano-2-methylpropyl)phenol
PubChem CID84772700
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name3-(2-fluoro-1-isocyano-2-methylpropyl)phenol
SMILES[C-]#[N+]C(c1cccc(O)c1)C(C)(C)F
InChIInChI=1S/C11H12FNO/c1-11(2,12)10(13-3)8-5-4-6-9(14)7-8/h4-7,10,14H,1-2H3
InChIKeyULHNDBCPQMHTRI-UHFFFAOYSA-N
XLogP3.10
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol 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 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol?
The IUPAC name of 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol (CID 84772700) is 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol.
What is the SMILES notation for 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol?
The canonical SMILES for 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol is [C-]#[N+]C(c1cccc(O)c1)C(C)(C)F.
What is the InChIKey of 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol?
The InChIKey is ULHNDBCPQMHTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-11(2,12)10(13-3)8-5-4-6-9(14)7-8/h4-7,10,14H,1-2H3.
What are the key properties of 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol?
3-(2-fluoro-1-isocyano-2-methylpropyl)phenol has a molecular weight of 193.22 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-1-isocyano-2-methylpropyl)phenol is sourced from PubChem (CID 84772700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).