ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate

C12H9F2NO3 — CID 134642303

IUPACethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
SMILESCCOC(=O)c1cc(C(F)F)cc(C#N)c1C=O
InChIInChI=1S/C12H9F2NO3/c1-2-18-12(17)9-4-7(11(13)14)3-8(5-15)10(9)6-16/h3-4,6,11H,2H2,1H3
InChIKeyYBQQZAXBRKDHHL-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.49
Rot. Bonds4

About ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate

ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate (PubChem CID 134642303) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
PubChem CID134642303
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Nameethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
SMILESCCOC(=O)c1cc(C(F)F)cc(C#N)c1C=O
InChIInChI=1S/C12H9F2NO3/c1-2-18-12(17)9-4-7(11(13)14)3-8(5-15)10(9)6-16/h3-4,6,11H,2H2,1H3
InChIKeyYBQQZAXBRKDHHL-UHFFFAOYSA-N
XLogP2.49
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.49
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 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate
CID 134650214
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate?
The IUPAC name of ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate (CID 134642303) is ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate.
What is the SMILES notation for ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate?
The canonical SMILES for ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate is CCOC(=O)c1cc(C(F)F)cc(C#N)c1C=O.
What is the InChIKey of ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate?
The InChIKey is YBQQZAXBRKDHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-2-18-12(17)9-4-7(11(13)14)3-8(5-15)10(9)6-16/h3-4,6,11H,2H2,1H3.
What are the key properties of ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate?
ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate has a molecular weight of 253.20 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate is sourced from PubChem (CID 134642303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).