1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene

C11H12FNO2 — CID 115026281

IUPAC1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene
SMILESCC(C)(COc1ccccc1F)N=C=O
InChIInChI=1S/C11H12FNO2/c1-11(2,13-8-14)7-15-10-6-4-3-5-9(10)12/h3-6H,7H2,1-2H3
InChIKeyGYJXCKZLJQPKGC-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.32
Rot. Bonds4

About 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene

1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene (PubChem CID 115026281) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene
PubChem CID115026281
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene
SMILESCC(C)(COc1ccccc1F)N=C=O
InChIInChI=1S/C11H12FNO2/c1-11(2,13-8-14)7-15-10-6-4-3-5-9(10)12/h3-6H,7H2,1-2H3
InChIKeyGYJXCKZLJQPKGC-UHFFFAOYSA-N
XLogP2.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-(2-fluorophenoxy)-2-methylpropan-1-amine
CID 105453372
1,2-bis(2,2-dimethylpropoxy)benzene
CID 15508253
1-fluoro-2-(2-methylbut-2-enoxy)benzene
CID 173024288
carbon dioxide;1-fluoro-2-methoxybenzene
CID 159972007
1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene
CID 84773332
tert-butyl-[2-(2-fluorophenoxy)ethyl]azanium
CID 2263120
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,2-dimethylpropanamide
CID 90574385
2-(2-fluorophenoxy)-N-(2-hydroxy-3-methoxy-2-methylpropyl)acetamide
CID 90500952
3-(2-fluorophenoxy)propane-1-thiol
CID 79001947
(1-amino-1-phenylethyl) 2-(2-fluorophenoxy)acetate
CID 70557740
(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile
CID 98696349
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene?
The IUPAC name of 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene (CID 115026281) is 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene.
What is the SMILES notation for 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene?
The canonical SMILES for 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene is CC(C)(COc1ccccc1F)N=C=O.
What is the InChIKey of 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene?
The InChIKey is GYJXCKZLJQPKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-11(2,13-8-14)7-15-10-6-4-3-5-9(10)12/h3-6H,7H2,1-2H3.
What are the key properties of 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene?
1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene has a molecular weight of 209.22 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-isocyanato-2-methylpropoxy)benzene is sourced from PubChem (CID 115026281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).