4-chloro-1-fluoro-2-(isocyanatomethyl)benzene

C8H5ClFNO — CID 82649837

IUPAC4-chloro-1-fluoro-2-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(Cl)ccc1F
InChIInChI=1S/C8H5ClFNO/c9-7-1-2-8(10)6(3-7)4-11-5-12/h1-3H,4H2
InChIKeyLTSOQEPJNJZKGN-UHFFFAOYSA-N
MW185.59 g/mol
LogP2.31
Rot. Bonds2

About 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene

4-chloro-1-fluoro-2-(isocyanatomethyl)benzene (PubChem CID 82649837) has the molecular formula C8H5ClFNO and a molecular weight of 185.59 g/mol. Its IUPAC name is 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-fluoro-2-(isocyanatomethyl)benzene
PubChem CID82649837
Molecular FormulaC8H5ClFNO
Molecular Weight185.59 g/mol
Exact Mass185.00
IUPAC Name4-chloro-1-fluoro-2-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(Cl)ccc1F
InChIInChI=1S/C8H5ClFNO/c9-7-1-2-8(10)6(3-7)4-11-5-12/h1-3H,4H2
InChIKeyLTSOQEPJNJZKGN-UHFFFAOYSA-N
XLogP2.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.59
LogP ≤ 52.31
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 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene?
The IUPAC name of 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene (CID 82649837) is 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene.
What is the SMILES notation for 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene?
The canonical SMILES for 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene is O=C=NCc1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene?
The InChIKey is LTSOQEPJNJZKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO/c9-7-1-2-8(10)6(3-7)4-11-5-12/h1-3H,4H2.
What are the key properties of 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene?
4-chloro-1-fluoro-2-(isocyanatomethyl)benzene has a molecular weight of 185.59 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-fluoro-2-(isocyanatomethyl)benzene is sourced from PubChem (CID 82649837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).