ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate

C11H13F2NO3 — CID 171011069

IUPACethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(C)cc1N
InChIInChI=1S/C11H13F2NO3/c1-3-16-10(15)7-5-9(17-11(12)13)6(2)4-8(7)14/h4-5,11H,3,14H2,1-2H3
InChIKeyPZYDCEPEKIOIAE-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate

ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate (PubChem CID 171011069) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
PubChem CID171011069
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Nameethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(C)cc1N
InChIInChI=1S/C11H13F2NO3/c1-3-16-10(15)7-5-9(17-11(12)13)6(2)4-8(7)14/h4-5,11H,3,14H2,1-2H3
InChIKeyPZYDCEPEKIOIAE-UHFFFAOYSA-N
XLogP2.36
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate
CID 102741921
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
CID 171004576
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate?
The IUPAC name of ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate (CID 171011069) is ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate.
What is the SMILES notation for ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate?
The canonical SMILES for ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate is CCOC(=O)c1cc(OC(F)F)c(C)cc1N.
What is the InChIKey of ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate?
The InChIKey is PZYDCEPEKIOIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-3-16-10(15)7-5-9(17-11(12)13)6(2)4-8(7)14/h4-5,11H,3,14H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate?
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate has a molecular weight of 245.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate is sourced from PubChem (CID 171011069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).