methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate

C12H12FNO3 — CID 86640268

IUPACmethyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N=C=O)c(F)c1
InChIInChI=1S/C12H12FNO3/c1-12(2,11(16)17-3)8-4-5-10(14-7-15)9(13)6-8/h4-6H,1-3H3
InChIKeyWNFXQQOTKUKZQV-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate

methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate (PubChem CID 86640268) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate
PubChem CID86640268
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N=C=O)c(F)c1
InChIInChI=1S/C12H12FNO3/c1-12(2,11(16)17-3)8-4-5-10(14-7-15)9(13)6-8/h4-6H,1-3H3
InChIKeyWNFXQQOTKUKZQV-UHFFFAOYSA-N
XLogP2.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate 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 methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate (CID 86640268) is methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(N=C=O)c(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate?
The InChIKey is WNFXQQOTKUKZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-12(2,11(16)17-3)8-4-5-10(14-7-15)9(13)6-8/h4-6H,1-3H3.
What are the key properties of methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate?
methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate has a molecular weight of 237.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate is sourced from PubChem (CID 86640268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).