ethyl 3-amino-4,5-difluorobenzoate

C9H9F2NO2 — CID 130981577

IUPACethyl 3-amino-4,5-difluorobenzoate
SMILESCCOC(=O)c1cc(N)c(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h3-4H,2,12H2,1H3
InChIKeyRSKKIHCBWOCYCQ-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.72
Rot. Bonds2

About ethyl 3-amino-4,5-difluorobenzoate

ethyl 3-amino-4,5-difluorobenzoate (PubChem CID 130981577) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is ethyl 3-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4,5-difluorobenzoate
PubChem CID130981577
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Nameethyl 3-amino-4,5-difluorobenzoate
SMILESCCOC(=O)c1cc(N)c(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h3-4H,2,12H2,1H3
InChIKeyRSKKIHCBWOCYCQ-UHFFFAOYSA-N
XLogP1.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
propyl 3,4,5-trifluorobenzoate
CID 63186256
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,5-difluorobenzoate?
The IUPAC name of ethyl 3-amino-4,5-difluorobenzoate (CID 130981577) is ethyl 3-amino-4,5-difluorobenzoate.
What is the SMILES notation for ethyl 3-amino-4,5-difluorobenzoate?
The canonical SMILES for ethyl 3-amino-4,5-difluorobenzoate is CCOC(=O)c1cc(N)c(F)c(F)c1.
What is the InChIKey of ethyl 3-amino-4,5-difluorobenzoate?
The InChIKey is RSKKIHCBWOCYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h3-4H,2,12H2,1H3.
What are the key properties of ethyl 3-amino-4,5-difluorobenzoate?
ethyl 3-amino-4,5-difluorobenzoate has a molecular weight of 201.17 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,5-difluorobenzoate is sourced from PubChem (CID 130981577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).