ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate

C12H8F5NO3 — CID 134643662

IUPACethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C12H8F5NO3/c1-2-20-11(19)8-6(5-18)3-4-7(10(13)14)9(8)21-12(15,16)17/h3-4,10H,2H2,1H3
InChIKeyPYSFRVAVAAAWTG-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.57
Rot. Bonds4

About ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate

ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate (PubChem CID 134643662) has the molecular formula C12H8F5NO3 and a molecular weight of 309.19 g/mol. Its IUPAC name is ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
PubChem CID134643662
Molecular FormulaC12H8F5NO3
Molecular Weight309.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C12H8F5NO3/c1-2-20-11(19)8-6(5-18)3-4-7(10(13)14)9(8)21-12(15,16)17/h3-4,10H,2H2,1H3
InChIKeyPYSFRVAVAAAWTG-UHFFFAOYSA-N
XLogP3.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
ethyl 4-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096689
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134642183
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate (CID 134643662) is ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate is CCOC(=O)c1c(C#N)ccc(C(F)F)c1OC(F)(F)F.
What is the InChIKey of ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The InChIKey is PYSFRVAVAAAWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO3/c1-2-20-11(19)8-6(5-18)3-4-7(10(13)14)9(8)21-12(15,16)17/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate has a molecular weight of 309.19 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134643662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).