ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate

C12H10FNO3 — CID 134654383

IUPACethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
SMILESCCOC(=O)Cc1c(F)ccc(C=O)c1C#N
InChIInChI=1S/C12H10FNO3/c1-2-17-12(16)5-9-10(6-14)8(7-15)3-4-11(9)13/h3-4,7H,2,5H2,1H3
InChIKeyRHAQKKYZMRFNCP-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.62
Rot. Bonds4

About ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate

ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate (PubChem CID 134654383) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
PubChem CID134654383
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Nameethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
SMILESCCOC(=O)Cc1c(F)ccc(C=O)c1C#N
InChIInChI=1S/C12H10FNO3/c1-2-17-12(16)5-9-10(6-14)8(7-15)3-4-11(9)13/h3-4,7H,2,5H2,1H3
InChIKeyRHAQKKYZMRFNCP-UHFFFAOYSA-N
XLogP1.62
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-cyano-6-fluoro-3-hydroxyphenyl)acetate
CID 134653675
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
CID 134615064
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
CID 134652808
ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
CID 146675915
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
CID 134652623
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
2-(3-cyano-2-ethyl-4-formylphenyl)acetic acid
CID 135742901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate (CID 134654383) is ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate is CCOC(=O)Cc1c(F)ccc(C=O)c1C#N.
What is the InChIKey of ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate?
The InChIKey is RHAQKKYZMRFNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-2-17-12(16)5-9-10(6-14)8(7-15)3-4-11(9)13/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate?
ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate has a molecular weight of 235.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate is sourced from PubChem (CID 134654383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).