ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate

C12H11F2NO3 — CID 134651755

IUPACethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(C#N)c1C
InChIInChI=1S/C12H11F2NO3/c1-3-17-11(16)10-5-9(18-12(13)14)4-8(6-15)7(10)2/h4-5,12H,3H2,1-2H3
InChIKeyHUVRTJFNSHCICF-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.64
Rot. Bonds4

About ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate

ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate (PubChem CID 134651755) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
PubChem CID134651755
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(C#N)c1C
InChIInChI=1S/C12H11F2NO3/c1-3-17-11(16)10-5-9(18-12(13)14)4-8(6-15)7(10)2/h4-5,12H,3H2,1-2H3
InChIKeyHUVRTJFNSHCICF-UHFFFAOYSA-N
XLogP2.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.64
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 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
CID 134651625
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate?
The IUPAC name of ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate (CID 134651755) is ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate.
What is the SMILES notation for ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate?
The canonical SMILES for ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate is CCOC(=O)c1cc(OC(F)F)cc(C#N)c1C.
What is the InChIKey of ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate?
The InChIKey is HUVRTJFNSHCICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-3-17-11(16)10-5-9(18-12(13)14)4-8(6-15)7(10)2/h4-5,12H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate?
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate has a molecular weight of 255.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate is sourced from PubChem (CID 134651755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).