1,3-difluoro-2-(isocyanomethyl)benzene

C8H5F2N — CID 2758260

IUPAC1,3-difluoro-2-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1c(F)cccc1F
InChIInChI=1S/C8H5F2N/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2
InChIKeyHJSWWGCPDINLMM-UHFFFAOYSA-N
MW153.13 g/mol
LogP2.38
Rot. Bonds1

About 1,3-difluoro-2-(isocyanomethyl)benzene

1,3-difluoro-2-(isocyanomethyl)benzene (PubChem CID 2758260) has the molecular formula C8H5F2N and a molecular weight of 153.13 g/mol. Its IUPAC name is 1,3-difluoro-2-(isocyanomethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-(isocyanomethyl)benzene
PubChem CID2758260
Molecular FormulaC8H5F2N
Molecular Weight153.13 g/mol
Exact Mass153.04
IUPAC Name1,3-difluoro-2-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1c(F)cccc1F
InChIInChI=1S/C8H5F2N/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2
InChIKeyHJSWWGCPDINLMM-UHFFFAOYSA-N
XLogP2.38
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 52.38
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 1,3-difluoro-2-(isocyanomethyl)benzene?
The IUPAC name of 1,3-difluoro-2-(isocyanomethyl)benzene (CID 2758260) is 1,3-difluoro-2-(isocyanomethyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-(isocyanomethyl)benzene?
The canonical SMILES for 1,3-difluoro-2-(isocyanomethyl)benzene is [C-]#[N+]Cc1c(F)cccc1F.
What is the InChIKey of 1,3-difluoro-2-(isocyanomethyl)benzene?
The InChIKey is HJSWWGCPDINLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2.
What are the key properties of 1,3-difluoro-2-(isocyanomethyl)benzene?
1,3-difluoro-2-(isocyanomethyl)benzene has a molecular weight of 153.13 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(isocyanomethyl)benzene is sourced from PubChem (CID 2758260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).