ethyl 3-(difluoromethoxy)-4-methylbenzoate

C11H12F2O3 — CID 153338656

IUPACethyl 3-(difluoromethoxy)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(OC(F)F)c1
InChIInChI=1S/C11H12F2O3/c1-3-15-10(14)8-5-4-7(2)9(6-8)16-11(12)13/h4-6,11H,3H2,1-2H3
InChIKeyDPWYSVCANZIOFG-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-(difluoromethoxy)-4-methylbenzoate

ethyl 3-(difluoromethoxy)-4-methylbenzoate (PubChem CID 153338656) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is ethyl 3-(difluoromethoxy)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(difluoromethoxy)-4-methylbenzoate
PubChem CID153338656
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Nameethyl 3-(difluoromethoxy)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(OC(F)F)c1
InChIInChI=1S/C11H12F2O3/c1-3-15-10(14)8-5-4-7(2)9(6-8)16-11(12)13/h4-6,11H,3H2,1-2H3
InChIKeyDPWYSVCANZIOFG-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 3-chlorosulfonyl-4-(difluoromethoxy)benzoate
CID 43436785
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
CID 158776838
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712088
3-(difluoromethoxy)-4-methylbenzenecarboximidamide
CID 107657251
ethyl 3,4-bis(1-methoxyethoxy)benzoate
CID 68655330

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethoxy)-4-methylbenzoate?
The IUPAC name of ethyl 3-(difluoromethoxy)-4-methylbenzoate (CID 153338656) is ethyl 3-(difluoromethoxy)-4-methylbenzoate.
What is the SMILES notation for ethyl 3-(difluoromethoxy)-4-methylbenzoate?
The canonical SMILES for ethyl 3-(difluoromethoxy)-4-methylbenzoate is CCOC(=O)c1ccc(C)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-(difluoromethoxy)-4-methylbenzoate?
The InChIKey is DPWYSVCANZIOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-3-15-10(14)8-5-4-7(2)9(6-8)16-11(12)13/h4-6,11H,3H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethoxy)-4-methylbenzoate?
ethyl 3-(difluoromethoxy)-4-methylbenzoate has a molecular weight of 230.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethoxy)-4-methylbenzoate is sourced from PubChem (CID 153338656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).