ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate

C10H10F3NO3 — CID 171011065

IUPACethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(OC(F)F)c1N
InChIInChI=1S/C10H10F3NO3/c1-2-16-9(15)7-5(11)3-4-6(8(7)14)17-10(12)13/h3-4,10H,2,14H2,1H3
InChIKeyPKQGVTFBNIBXGD-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate

ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate (PubChem CID 171011065) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
PubChem CID171011065
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Nameethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(OC(F)F)c1N
InChIInChI=1S/C10H10F3NO3/c1-2-16-9(15)7-5(11)3-4-6(8(7)14)17-10(12)13/h3-4,10H,2,14H2,1H3
InChIKeyPKQGVTFBNIBXGD-UHFFFAOYSA-N
XLogP2.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.19
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-6-fluoro-3-prop-2-ynoxybenzoate
CID 65437561
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2,6-difluorobenzoate
CID 519631
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
ethyl 2-chloro-6-(difluoromethoxy)-4-fluorobenzoate
CID 171004532
ethyl 2-[2-amino-3-(difluoromethoxy)-6-methylphenyl]acetate
CID 171011575
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 2-amino-4-(difluoromethoxy)-3-nitrobenzoate
CID 171011507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate?
The IUPAC name of ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate (CID 171011065) is ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate is CCOC(=O)c1c(F)ccc(OC(F)F)c1N.
What is the InChIKey of ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate?
The InChIKey is PKQGVTFBNIBXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-2-16-9(15)7-5(11)3-4-6(8(7)14)17-10(12)13/h3-4,10H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate?
ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate has a molecular weight of 249.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate is sourced from PubChem (CID 171011065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).