1-fluoro-3-(2-isocyanoethyl)benzene

C9H8FN — CID 2759053

IUPAC1-fluoro-3-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1cccc(F)c1
InChIInChI=1S/C9H8FN/c1-11-6-5-8-3-2-4-9(10)7-8/h2-4,7H,5-6H2
InChIKeyRHCVUJNHSKYURR-UHFFFAOYSA-N
MW149.17 g/mol
LogP2.29
Rot. Bonds2

About 1-fluoro-3-(2-isocyanoethyl)benzene

1-fluoro-3-(2-isocyanoethyl)benzene (PubChem CID 2759053) has the molecular formula C9H8FN and a molecular weight of 149.17 g/mol. Its IUPAC name is 1-fluoro-3-(2-isocyanoethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(2-isocyanoethyl)benzene
PubChem CID2759053
Molecular FormulaC9H8FN
Molecular Weight149.17 g/mol
Exact Mass149.06
IUPAC Name1-fluoro-3-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1cccc(F)c1
InChIInChI=1S/C9H8FN/c1-11-6-5-8-3-2-4-9(10)7-8/h2-4,7H,5-6H2
InChIKeyRHCVUJNHSKYURR-UHFFFAOYSA-N
XLogP2.29
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-fluoro-3-(2-isocyanoethyl)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-fluoro-3-(2-isocyanoethyl)benzene?
The IUPAC name of 1-fluoro-3-(2-isocyanoethyl)benzene (CID 2759053) is 1-fluoro-3-(2-isocyanoethyl)benzene.
What is the SMILES notation for 1-fluoro-3-(2-isocyanoethyl)benzene?
The canonical SMILES for 1-fluoro-3-(2-isocyanoethyl)benzene is [C-]#[N+]CCc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-(2-isocyanoethyl)benzene?
The InChIKey is RHCVUJNHSKYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN/c1-11-6-5-8-3-2-4-9(10)7-8/h2-4,7H,5-6H2.
What are the key properties of 1-fluoro-3-(2-isocyanoethyl)benzene?
1-fluoro-3-(2-isocyanoethyl)benzene has a molecular weight of 149.17 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-isocyanoethyl)benzene is sourced from PubChem (CID 2759053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).