ethyl 4-cyano-3-fluoro-2-methylbenzoate

C11H10FNO2 — CID 134633399

IUPACethyl 4-cyano-3-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(F)c1C
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)9-5-4-8(6-13)10(12)7(9)2/h4-5H,3H2,1-2H3
InChIKeyPVQLOPYBGQXOEH-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.18
Rot. Bonds2

About ethyl 4-cyano-3-fluoro-2-methylbenzoate

ethyl 4-cyano-3-fluoro-2-methylbenzoate (PubChem CID 134633399) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is ethyl 4-cyano-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-fluoro-2-methylbenzoate
PubChem CID134633399
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Nameethyl 4-cyano-3-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(F)c1C
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)9-5-4-8(6-13)10(12)7(9)2/h4-5H,3H2,1-2H3
InChIKeyPVQLOPYBGQXOEH-UHFFFAOYSA-N
XLogP2.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-fluoro-2-methylbenzoate?
The IUPAC name of ethyl 4-cyano-3-fluoro-2-methylbenzoate (CID 134633399) is ethyl 4-cyano-3-fluoro-2-methylbenzoate.
What is the SMILES notation for ethyl 4-cyano-3-fluoro-2-methylbenzoate?
The canonical SMILES for ethyl 4-cyano-3-fluoro-2-methylbenzoate is CCOC(=O)c1ccc(C#N)c(F)c1C.
What is the InChIKey of ethyl 4-cyano-3-fluoro-2-methylbenzoate?
The InChIKey is PVQLOPYBGQXOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-3-15-11(14)9-5-4-8(6-13)10(12)7(9)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-fluoro-2-methylbenzoate?
ethyl 4-cyano-3-fluoro-2-methylbenzoate has a molecular weight of 207.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 134633399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).