(4-fluoro-3-isocyanatophenyl) acetate

C9H6FNO3 — CID 169355152

IUPAC(4-fluoro-3-isocyanatophenyl) acetate
SMILESCC(=O)Oc1ccc(F)c(N=C=O)c1
InChIInChI=1S/C9H6FNO3/c1-6(13)14-7-2-3-8(10)9(4-7)11-5-12/h2-4H,1H3
InChIKeyARMMKODZUSERTL-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.72
Rot. Bonds2

About (4-fluoro-3-isocyanatophenyl) acetate

(4-fluoro-3-isocyanatophenyl) acetate (PubChem CID 169355152) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is (4-fluoro-3-isocyanatophenyl) acetate.

Molecular Properties

Compound Name(4-fluoro-3-isocyanatophenyl) acetate
PubChem CID169355152
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name(4-fluoro-3-isocyanatophenyl) acetate
SMILESCC(=O)Oc1ccc(F)c(N=C=O)c1
InChIInChI=1S/C9H6FNO3/c1-6(13)14-7-2-3-8(10)9(4-7)11-5-12/h2-4H,1H3
InChIKeyARMMKODZUSERTL-UHFFFAOYSA-N
XLogP1.72
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-azido-4-fluorophenyl) acetate
CID 152536119
[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
CID 169368794
4-fluoro-3-isocyanato-N,N-dimethylaniline
CID 83382924
(4-chlorophenyl) acetate
CID 13410
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970
3-fluoro-6-isocyanato-2-methylphenol
CID 169354327
[3-(4-amino-3-fluorophenoxy)phenyl] acetate
CID 146292003
4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole
CID 169354317

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-isocyanatophenyl) acetate?
The IUPAC name of (4-fluoro-3-isocyanatophenyl) acetate (CID 169355152) is (4-fluoro-3-isocyanatophenyl) acetate.
What is the SMILES notation for (4-fluoro-3-isocyanatophenyl) acetate?
The canonical SMILES for (4-fluoro-3-isocyanatophenyl) acetate is CC(=O)Oc1ccc(F)c(N=C=O)c1.
What is the InChIKey of (4-fluoro-3-isocyanatophenyl) acetate?
The InChIKey is ARMMKODZUSERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c1-6(13)14-7-2-3-8(10)9(4-7)11-5-12/h2-4H,1H3.
What are the key properties of (4-fluoro-3-isocyanatophenyl) acetate?
(4-fluoro-3-isocyanatophenyl) acetate has a molecular weight of 195.15 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-isocyanatophenyl) acetate is sourced from PubChem (CID 169355152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).