ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate

C11H13F2NO3 — CID 82006549

IUPACethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCC(F)F)c(N)c1
InChIInChI=1S/C11H13F2NO3/c1-2-16-11(15)7-3-4-9(8(14)5-7)17-6-10(12)13/h3-5,10H,2,6,14H2,1H3
InChIKeyBPGTXPZCBNLPKU-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.09
Rot. Bonds5

About ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate

ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate (PubChem CID 82006549) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
PubChem CID82006549
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Nameethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCC(F)F)c(N)c1
InChIInChI=1S/C11H13F2NO3/c1-2-16-11(15)7-3-4-9(8(14)5-7)17-6-10(12)13/h3-5,10H,2,6,14H2,1H3
InChIKeyBPGTXPZCBNLPKU-UHFFFAOYSA-N
XLogP2.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.09
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 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
3-amino-4-(2,2-difluoroethoxy)-N,N-dimethylbenzamide
CID 82992258
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
2-(2,2-difluoroethoxy)-5-methylaniline
CID 19622888
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
CID 82057348

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate?
The IUPAC name of ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate (CID 82006549) is ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate?
The canonical SMILES for ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate is CCOC(=O)c1ccc(OCC(F)F)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate?
The InChIKey is BPGTXPZCBNLPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-2-16-11(15)7-3-4-9(8(14)5-7)17-6-10(12)13/h3-5,10H,2,6,14H2,1H3.
What are the key properties of ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate?
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate has a molecular weight of 245.22 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate is sourced from PubChem (CID 82006549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).