ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate

C12H8F5NO3 — CID 134645499

IUPACethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C(F)F)cc(OC(F)(F)F)c1C#N
InChIInChI=1S/C12H8F5NO3/c1-2-20-11(19)7-3-6(10(13)14)4-9(8(7)5-18)21-12(15,16)17/h3-4,10H,2H2,1H3
InChIKeyDPAPOELUCIJMCE-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.57
Rot. Bonds4

About ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate

ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate (PubChem CID 134645499) has the molecular formula C12H8F5NO3 and a molecular weight of 309.19 g/mol. Its IUPAC name is ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
PubChem CID134645499
Molecular FormulaC12H8F5NO3
Molecular Weight309.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C(F)F)cc(OC(F)(F)F)c1C#N
InChIInChI=1S/C12H8F5NO3/c1-2-20-11(19)7-3-6(10(13)14)4-9(8(7)5-18)21-12(15,16)17/h3-4,10H,2H2,1H3
InChIKeyDPAPOELUCIJMCE-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

2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
CID 119011253
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
CID 134642303
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate (CID 134645499) is ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(C(F)F)cc(OC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate?
The InChIKey is DPAPOELUCIJMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO3/c1-2-20-11(19)7-3-6(10(13)14)4-9(8(7)5-18)21-12(15,16)17/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate?
ethyl 2-cyano-5-(difluoromethyl)-3-(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 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).