ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate

C11H7F4NO2 — CID 134644132

IUPACethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(C(F)(F)F)cc1F
InChIInChI=1S/C11H7F4NO2/c1-2-18-10(17)7-3-6(5-16)8(4-9(7)12)11(13,14)15/h3-4H,2H2,1H3
InChIKeySIVCFFSUINGKMV-UHFFFAOYSA-N
MW261.17 g/mol
LogP2.89
Rot. Bonds2

About ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate

ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate (PubChem CID 134644132) has the molecular formula C11H7F4NO2 and a molecular weight of 261.17 g/mol. Its IUPAC name is ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
PubChem CID134644132
Molecular FormulaC11H7F4NO2
Molecular Weight261.17 g/mol
Exact Mass261.04
IUPAC Nameethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(C(F)(F)F)cc1F
InChIInChI=1S/C11H7F4NO2/c1-2-18-10(17)7-3-6(5-16)8(4-9(7)12)11(13,14)15/h3-4H,2H2,1H3
InChIKeySIVCFFSUINGKMV-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate (CID 134644132) is ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C#N)c(C(F)(F)F)cc1F.
What is the InChIKey of ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate?
The InChIKey is SIVCFFSUINGKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO2/c1-2-18-10(17)7-3-6(5-16)8(4-9(7)12)11(13,14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate?
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate has a molecular weight of 261.17 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).