1-fluoro-2-(2-isocyanatoethyl)benzene

C9H8FNO — CID 4588683

IUPAC1-fluoro-2-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1ccccc1F
InChIInChI=1S/C9H8FNO/c10-9-4-2-1-3-8(9)5-6-11-7-12/h1-4H,5-6H2
InChIKeyCWAAEUQHLYIEBC-UHFFFAOYSA-N
MW165.17 g/mol
LogP1.70
Rot. Bonds3

About 1-fluoro-2-(2-isocyanatoethyl)benzene

1-fluoro-2-(2-isocyanatoethyl)benzene (PubChem CID 4588683) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 1-fluoro-2-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(2-isocyanatoethyl)benzene
PubChem CID4588683
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name1-fluoro-2-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1ccccc1F
InChIInChI=1S/C9H8FNO/c10-9-4-2-1-3-8(9)5-6-11-7-12/h1-4H,5-6H2
InChIKeyCWAAEUQHLYIEBC-UHFFFAOYSA-N
XLogP1.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-fluoro-2-(2-isocyanatoethyl)benzene?
The IUPAC name of 1-fluoro-2-(2-isocyanatoethyl)benzene (CID 4588683) is 1-fluoro-2-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 1-fluoro-2-(2-isocyanatoethyl)benzene?
The canonical SMILES for 1-fluoro-2-(2-isocyanatoethyl)benzene is O=C=NCCc1ccccc1F.
What is the InChIKey of 1-fluoro-2-(2-isocyanatoethyl)benzene?
The InChIKey is CWAAEUQHLYIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c10-9-4-2-1-3-8(9)5-6-11-7-12/h1-4H,5-6H2.
What are the key properties of 1-fluoro-2-(2-isocyanatoethyl)benzene?
1-fluoro-2-(2-isocyanatoethyl)benzene has a molecular weight of 165.17 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 4588683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).