(4-cyano-2,6-difluorophenyl) acetate

C9H5F2NO2 — CID 151898327

IUPAC(4-cyano-2,6-difluorophenyl) acetate
SMILESCC(=O)Oc1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H5F2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3
InChIKeySSFJOGMVHXBQMT-UHFFFAOYSA-N
MW197.14 g/mol
LogP1.76
Rot. Bonds1

About (4-cyano-2,6-difluorophenyl) acetate

(4-cyano-2,6-difluorophenyl) acetate (PubChem CID 151898327) has the molecular formula C9H5F2NO2 and a molecular weight of 197.14 g/mol. Its IUPAC name is (4-cyano-2,6-difluorophenyl) acetate.

Molecular Properties

Compound Name(4-cyano-2,6-difluorophenyl) acetate
PubChem CID151898327
Molecular FormulaC9H5F2NO2
Molecular Weight197.14 g/mol
Exact Mass197.03
IUPAC Name(4-cyano-2,6-difluorophenyl) acetate
SMILESCC(=O)Oc1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H5F2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3
InChIKeySSFJOGMVHXBQMT-UHFFFAOYSA-N
XLogP1.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
N-(4-cyano-2,6-difluorophenyl)-N-methylacetamide
CID 173165394
3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
CID 171022329
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
CID 23881794
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
(2,4-dicyanophenyl) acetate
CID 86110508
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851
(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038504
5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid
CID 107730249

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,6-difluorophenyl) acetate?
The IUPAC name of (4-cyano-2,6-difluorophenyl) acetate (CID 151898327) is (4-cyano-2,6-difluorophenyl) acetate.
What is the SMILES notation for (4-cyano-2,6-difluorophenyl) acetate?
The canonical SMILES for (4-cyano-2,6-difluorophenyl) acetate is CC(=O)Oc1c(F)cc(C#N)cc1F.
What is the InChIKey of (4-cyano-2,6-difluorophenyl) acetate?
The InChIKey is SSFJOGMVHXBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3.
What are the key properties of (4-cyano-2,6-difluorophenyl) acetate?
(4-cyano-2,6-difluorophenyl) acetate has a molecular weight of 197.14 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,6-difluorophenyl) acetate is sourced from PubChem (CID 151898327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).