ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate

C11H12F2O3 — CID 118496136

IUPACethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C)c1O
InChIInChI=1S/C11H12F2O3/c1-3-16-11(15)8-5-4-7(10(12)13)6(2)9(8)14/h4-5,10,14H,3H2,1-2H3
InChIKeyZWSFHTBOLUEQRS-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.81
Rot. Bonds3

About ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate

ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate (PubChem CID 118496136) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
PubChem CID118496136
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Nameethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C)c1O
InChIInChI=1S/C11H12F2O3/c1-3-16-11(15)8-5-4-7(10(12)13)6(2)9(8)14/h4-5,10,14H,3H2,1-2H3
InChIKeyZWSFHTBOLUEQRS-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 4-(difluoromethyl)-3-propanoylbenzoate
CID 134644741
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate (CID 118496136) is ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate is CCOC(=O)c1ccc(C(F)F)c(C)c1O.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate?
The InChIKey is ZWSFHTBOLUEQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-3-16-11(15)8-5-4-7(10(12)13)6(2)9(8)14/h4-5,10,14H,3H2,1-2H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate?
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate has a molecular weight of 230.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 118496136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).