ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate

C11H7F4NO3 — CID 134641655

IUPACethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)c(F)c1C#N
InChIInChI=1S/C11H7F4NO3/c1-2-18-10(17)6-3-4-8(19-11(13,14)15)9(12)7(6)5-16/h3-4H,2H2,1H3
InChIKeySYJCCSHAGKRHAJ-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.77
Rot. Bonds3

About ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate

ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate (PubChem CID 134641655) has the molecular formula C11H7F4NO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
PubChem CID134641655
Molecular FormulaC11H7F4NO3
Molecular Weight277.17 g/mol
Exact Mass277.04
IUPAC Nameethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)c(F)c1C#N
InChIInChI=1S/C11H7F4NO3/c1-2-18-10(17)6-3-4-8(19-11(13,14)15)9(12)7(6)5-16/h3-4H,2H2,1H3
InChIKeySYJCCSHAGKRHAJ-UHFFFAOYSA-N
XLogP2.77
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyano-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134641544
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
CID 134633042
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
CID 134643532
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate (CID 134641655) is ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate is CCOC(=O)c1ccc(OC(F)(F)F)c(F)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate?
The InChIKey is SYJCCSHAGKRHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO3/c1-2-18-10(17)6-3-4-8(19-11(13,14)15)9(12)7(6)5-16/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate?
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate has a molecular weight of 277.17 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134641655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).