4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene

C10H9ClFNO — CID 83403224

IUPAC4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(N=C=O)c1cc(Cl)ccc1F
InChIInChI=1S/C10H9ClFNO/c1-10(2,13-6-14)8-5-7(11)3-4-9(8)12/h3-5H,1-2H3
InChIKeyRVCAHSSGYPSCEK-UHFFFAOYSA-N
MW213.64 g/mol
LogP3.05
Rot. Bonds2

About 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene

4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene (PubChem CID 83403224) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene.

Molecular Properties

Compound Name4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene
PubChem CID83403224
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(N=C=O)c1cc(Cl)ccc1F
InChIInChI=1S/C10H9ClFNO/c1-10(2,13-6-14)8-5-7(11)3-4-9(8)12/h3-5H,1-2H3
InChIKeyRVCAHSSGYPSCEK-UHFFFAOYSA-N
XLogP3.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene 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-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene?
The IUPAC name of 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene (CID 83403224) is 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene.
What is the SMILES notation for 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene?
The canonical SMILES for 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene is CC(C)(N=C=O)c1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene?
The InChIKey is RVCAHSSGYPSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-10(2,13-6-14)8-5-7(11)3-4-9(8)12/h3-5H,1-2H3.
What are the key properties of 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene?
4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene has a molecular weight of 213.64 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene is sourced from PubChem (CID 83403224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).