2-(4-fluorophenyl)acetyl isocyanate

C9H6FNO2 — CID 23153088

IUPAC2-(4-fluorophenyl)acetyl isocyanate
SMILESO=C=NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H6FNO2/c10-8-3-1-7(2-4-8)5-9(13)11-6-12/h1-4H,5H2
InChIKeyUDZXXLPKRIAPKR-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.23
Rot. Bonds2

About 2-(4-fluorophenyl)acetyl isocyanate

2-(4-fluorophenyl)acetyl isocyanate (PubChem CID 23153088) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-(4-fluorophenyl)acetyl isocyanate.

Molecular Properties

Compound Name2-(4-fluorophenyl)acetyl isocyanate
PubChem CID23153088
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Name2-(4-fluorophenyl)acetyl isocyanate
SMILESO=C=NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H6FNO2/c10-8-3-1-7(2-4-8)5-9(13)11-6-12/h1-4H,5H2
InChIKeyUDZXXLPKRIAPKR-UHFFFAOYSA-N
XLogP1.23
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.23
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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Related Compounds

1-(4-fluorophenyl)butane-2,3-dione
CID 83696223
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
ethene;1-ethyl-4-methylbenzene;2-(4-fluorophenyl)acetyl azide
CID 143235198
1-(4-fluorophenyl)hex-5-yn-2-one
CID 63656703
1-(ethylamino)-3-(4-fluorophenyl)propan-2-one
CID 116562482
1,3-bis(4-fluorophenyl)propan-2-ylidenezirconium(2+)
CID 87754590
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
1-(4-fluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551750
N-(3-amino-5-fluorophenyl)-2-(4-fluorophenyl)acetamide
CID 107333874
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
2-(4-fluorophenyl)-N'-phenylacetohydrazide
CID 78774551

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)acetyl isocyanate?
The IUPAC name of 2-(4-fluorophenyl)acetyl isocyanate (CID 23153088) is 2-(4-fluorophenyl)acetyl isocyanate.
What is the SMILES notation for 2-(4-fluorophenyl)acetyl isocyanate?
The canonical SMILES for 2-(4-fluorophenyl)acetyl isocyanate is O=C=NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)acetyl isocyanate?
The InChIKey is UDZXXLPKRIAPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c10-8-3-1-7(2-4-8)5-9(13)11-6-12/h1-4H,5H2.
What are the key properties of 2-(4-fluorophenyl)acetyl isocyanate?
2-(4-fluorophenyl)acetyl isocyanate has a molecular weight of 179.15 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)acetyl isocyanate is sourced from PubChem (CID 23153088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).