1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene

C12H11F2N — CID 176776872

IUPAC1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene
SMILES[C-]#[N+]C1(Cc2cc(F)ccc2F)CCC1
InChIInChI=1S/C12H11F2N/c1-15-12(5-2-6-12)8-9-7-10(13)3-4-11(9)14/h3-4,7H,2,5-6,8H2
InChIKeyZMUIYBUMJHAXTA-UHFFFAOYSA-N
MW207.22 g/mol
LogP3.35
Rot. Bonds2

About 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene

1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene (PubChem CID 176776872) has the molecular formula C12H11F2N and a molecular weight of 207.22 g/mol. Its IUPAC name is 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene
PubChem CID176776872
Molecular FormulaC12H11F2N
Molecular Weight207.22 g/mol
Exact Mass207.09
IUPAC Name1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene
SMILES[C-]#[N+]C1(Cc2cc(F)ccc2F)CCC1
InChIInChI=1S/C12H11F2N/c1-15-12(5-2-6-12)8-9-7-10(13)3-4-11(9)14/h3-4,7H,2,5-6,8H2
InChIKeyZMUIYBUMJHAXTA-UHFFFAOYSA-N
XLogP3.35
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene?
The IUPAC name of 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene (CID 176776872) is 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene?
The canonical SMILES for 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene is [C-]#[N+]C1(Cc2cc(F)ccc2F)CCC1.
What is the InChIKey of 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene?
The InChIKey is ZMUIYBUMJHAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N/c1-15-12(5-2-6-12)8-9-7-10(13)3-4-11(9)14/h3-4,7H,2,5-6,8H2.
What are the key properties of 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene?
1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene has a molecular weight of 207.22 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene is sourced from PubChem (CID 176776872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).