1,2-difluoro-4-(2-isocyanobutyl)benzene

C11H11F2N — CID 176776859

IUPAC1,2-difluoro-4-(2-isocyanobutyl)benzene
SMILES[C-]#[N+]C(CC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2N/c1-3-9(14-2)6-8-4-5-10(12)11(13)7-8/h4-5,7,9H,3,6H2,1H3
InChIKeyJPQLLEGKIOXZRA-UHFFFAOYSA-N
MW195.21 g/mol
LogP3.21
Rot. Bonds3

About 1,2-difluoro-4-(2-isocyanobutyl)benzene

1,2-difluoro-4-(2-isocyanobutyl)benzene (PubChem CID 176776859) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 1,2-difluoro-4-(2-isocyanobutyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-4-(2-isocyanobutyl)benzene
PubChem CID176776859
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name1,2-difluoro-4-(2-isocyanobutyl)benzene
SMILES[C-]#[N+]C(CC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2N/c1-3-9(14-2)6-8-4-5-10(12)11(13)7-8/h4-5,7,9H,3,6H2,1H3
InChIKeyJPQLLEGKIOXZRA-UHFFFAOYSA-N
XLogP3.21
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 53.21
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 1,2-difluoro-4-(2-isocyanobutyl)benzene?
The IUPAC name of 1,2-difluoro-4-(2-isocyanobutyl)benzene (CID 176776859) is 1,2-difluoro-4-(2-isocyanobutyl)benzene.
What is the SMILES notation for 1,2-difluoro-4-(2-isocyanobutyl)benzene?
The canonical SMILES for 1,2-difluoro-4-(2-isocyanobutyl)benzene is [C-]#[N+]C(CC)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1,2-difluoro-4-(2-isocyanobutyl)benzene?
The InChIKey is JPQLLEGKIOXZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-3-9(14-2)6-8-4-5-10(12)11(13)7-8/h4-5,7,9H,3,6H2,1H3.
What are the key properties of 1,2-difluoro-4-(2-isocyanobutyl)benzene?
1,2-difluoro-4-(2-isocyanobutyl)benzene has a molecular weight of 195.21 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-(2-isocyanobutyl)benzene is sourced from PubChem (CID 176776859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).