1-fluoro-3-(isocyanatomethyl)benzene

C8H6FNO — CID 643499

IUPAC1-fluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cccc(F)c1
InChIInChI=1S/C8H6FNO/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKeyPHRJTGPFEAUEBC-UHFFFAOYSA-N
MW151.14 g/mol
LogP1.66
Rot. Bonds2

About 1-fluoro-3-(isocyanatomethyl)benzene

1-fluoro-3-(isocyanatomethyl)benzene (PubChem CID 643499) has the molecular formula C8H6FNO and a molecular weight of 151.14 g/mol. Its IUPAC name is 1-fluoro-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(isocyanatomethyl)benzene
PubChem CID643499
Molecular FormulaC8H6FNO
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name1-fluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cccc(F)c1
InChIInChI=1S/C8H6FNO/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKeyPHRJTGPFEAUEBC-UHFFFAOYSA-N
XLogP1.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 51.66
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-3-(isocyanatomethyl)benzene?
The IUPAC name of 1-fluoro-3-(isocyanatomethyl)benzene (CID 643499) is 1-fluoro-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-fluoro-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1-fluoro-3-(isocyanatomethyl)benzene is O=C=NCc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-(isocyanatomethyl)benzene?
The InChIKey is PHRJTGPFEAUEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2.
What are the key properties of 1-fluoro-3-(isocyanatomethyl)benzene?
1-fluoro-3-(isocyanatomethyl)benzene has a molecular weight of 151.14 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).