2-fluoro-3-isocyanato-N,N-dimethylaniline

C9H9FN2O — CID 83382925

IUPAC2-fluoro-3-isocyanato-N,N-dimethylaniline
SMILESCN(C)c1cccc(N=C=O)c1F
InChIInChI=1S/C9H9FN2O/c1-12(2)8-5-3-4-7(9(8)10)11-6-13/h3-5H,1-2H3
InChIKeyPRVBKGATKXZMNN-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.86
Rot. Bonds2

About 2-fluoro-3-isocyanato-N,N-dimethylaniline

2-fluoro-3-isocyanato-N,N-dimethylaniline (PubChem CID 83382925) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-fluoro-3-isocyanato-N,N-dimethylaniline.

Molecular Properties

Compound Name2-fluoro-3-isocyanato-N,N-dimethylaniline
PubChem CID83382925
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name2-fluoro-3-isocyanato-N,N-dimethylaniline
SMILESCN(C)c1cccc(N=C=O)c1F
InChIInChI=1S/C9H9FN2O/c1-12(2)8-5-3-4-7(9(8)10)11-6-13/h3-5H,1-2H3
InChIKeyPRVBKGATKXZMNN-UHFFFAOYSA-N
XLogP1.86
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyanato-N,N-dimethylaniline?
The IUPAC name of 2-fluoro-3-isocyanato-N,N-dimethylaniline (CID 83382925) is 2-fluoro-3-isocyanato-N,N-dimethylaniline.
What is the SMILES notation for 2-fluoro-3-isocyanato-N,N-dimethylaniline?
The canonical SMILES for 2-fluoro-3-isocyanato-N,N-dimethylaniline is CN(C)c1cccc(N=C=O)c1F.
What is the InChIKey of 2-fluoro-3-isocyanato-N,N-dimethylaniline?
The InChIKey is PRVBKGATKXZMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-12(2)8-5-3-4-7(9(8)10)11-6-13/h3-5H,1-2H3.
What are the key properties of 2-fluoro-3-isocyanato-N,N-dimethylaniline?
2-fluoro-3-isocyanato-N,N-dimethylaniline has a molecular weight of 180.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isocyanato-N,N-dimethylaniline is sourced from PubChem (CID 83382925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).