ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate

C12H8F5NO3 — CID 134642305

IUPACethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F5NO3/c1-2-20-10(19)6-3-8(12(15,16)17)7(5-18)9(4-6)21-11(13)14/h3-4,11H,2H2,1H3
InChIKeyRBANTLCEGUVCOI-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate

ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate (PubChem CID 134642305) has the molecular formula C12H8F5NO3 and a molecular weight of 309.19 g/mol. Its IUPAC name is ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
PubChem CID134642305
Molecular FormulaC12H8F5NO3
Molecular Weight309.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F5NO3/c1-2-20-10(19)6-3-8(12(15,16)17)7(5-18)9(4-6)21-11(13)14/h3-4,11H,2H2,1H3
InChIKeyRBANTLCEGUVCOI-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 5-cyano-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106979
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
CID 134650203
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate (CID 134642305) is ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(OC(F)F)c(C#N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate?
The InChIKey is RBANTLCEGUVCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO3/c1-2-20-10(19)6-3-8(12(15,16)17)7(5-18)9(4-6)21-11(13)14/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate?
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate has a molecular weight of 309.19 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134642305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).