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

C12H8F5NO3 — CID 134644846

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

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

ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate (PubChem CID 134644846) has the molecular formula C12H8F5NO3 and a molecular weight of 309.19 g/mol. Its IUPAC name is ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
PubChem CID134644846
Molecular FormulaC12H8F5NO3
Molecular Weight309.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(C#N)c1C(F)F
InChIInChI=1S/C12H8F5NO3/c1-2-20-11(19)8-4-7(21-12(15,16)17)3-6(5-18)9(8)10(13)14/h3-4,10H,2H2,1H3
InChIKeyAPHYMZBGEUWSPO-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 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 5-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate (CID 134644846) is ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)cc(C#N)c1C(F)F.
What is the InChIKey of ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate?
The InChIKey is APHYMZBGEUWSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO3/c1-2-20-11(19)8-4-7(21-12(15,16)17)3-6(5-18)9(8)10(13)14/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate?
ethyl 3-cyano-2-(difluoromethyl)-5-(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 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134644846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).