1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene

C12H11ClFN — CID 176776915

IUPAC1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene
SMILES[C-]#[N+]C1(Cc2cccc(Cl)c2F)CCC1
InChIInChI=1S/C12H11ClFN/c1-15-12(6-3-7-12)8-9-4-2-5-10(13)11(9)14/h2,4-5H,3,6-8H2
InChIKeyKMCKBYSVJGGLQF-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.86
Rot. Bonds2

About 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene

1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene (PubChem CID 176776915) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene
PubChem CID176776915
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene
SMILES[C-]#[N+]C1(Cc2cccc(Cl)c2F)CCC1
InChIInChI=1S/C12H11ClFN/c1-15-12(6-3-7-12)8-9-4-2-5-10(13)11(9)14/h2,4-5H,3,6-8H2
InChIKeyKMCKBYSVJGGLQF-UHFFFAOYSA-N
XLogP3.86
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]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 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene (CID 176776915) is 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene is [C-]#[N+]C1(Cc2cccc(Cl)c2F)CCC1.
What is the InChIKey of 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene?
The InChIKey is KMCKBYSVJGGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN/c1-15-12(6-3-7-12)8-9-4-2-5-10(13)11(9)14/h2,4-5H,3,6-8H2.
What are the key properties of 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene?
1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene has a molecular weight of 223.68 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-[(1-isocyanocyclobutyl)methyl]benzene is sourced from PubChem (CID 176776915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).