4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene

C10H9ClFNO2 — CID 88740362

IUPAC4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene
SMILESCC(C)(F)Oc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C10H9ClFNO2/c1-10(2,12)15-9-5-7(11)3-4-8(9)13-6-14/h3-5H,1-2H3
InChIKeyKNXZTTYVTAUVSJ-UHFFFAOYSA-N
MW229.64 g/mol
LogP3.39
Rot. Bonds3

About 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene

4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene (PubChem CID 88740362) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene.

Molecular Properties

Compound Name4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene
PubChem CID88740362
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene
SMILESCC(C)(F)Oc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C10H9ClFNO2/c1-10(2,12)15-9-5-7(11)3-4-8(9)13-6-14/h3-5H,1-2H3
InChIKeyKNXZTTYVTAUVSJ-UHFFFAOYSA-N
XLogP3.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 53.39
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 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene 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 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene?
The IUPAC name of 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene (CID 88740362) is 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene.
What is the SMILES notation for 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene?
The canonical SMILES for 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene is CC(C)(F)Oc1cc(Cl)ccc1N=C=O.
What is the InChIKey of 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene?
The InChIKey is KNXZTTYVTAUVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-10(2,12)15-9-5-7(11)3-4-8(9)13-6-14/h3-5H,1-2H3.
What are the key properties of 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene?
4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene has a molecular weight of 229.64 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene is sourced from PubChem (CID 88740362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).