ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate

C11H14F2N2O2 — CID 115408428

IUPACethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCC(F)F
InChIInChI=1S/C11H14F2N2O2/c1-2-17-11(16)8-5-7(14)3-4-9(8)15-6-10(12)13/h3-5,10,15H,2,6,14H2,1H3
InChIKeyIDPNJKXHWNUXSS-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.12
Rot. Bonds5

About ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate

ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate (PubChem CID 115408428) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
PubChem CID115408428
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Nameethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCC(F)F
InChIInChI=1S/C11H14F2N2O2/c1-2-17-11(16)8-5-7(14)3-4-9(8)15-6-10(12)13/h3-5,10,15H,2,6,14H2,1H3
InChIKeyIDPNJKXHWNUXSS-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
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CID 61307532
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642
ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate
CID 61306773
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
CID 113471979
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
CID 63705610

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate (CID 115408428) is ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate is CCOC(=O)c1cc(N)ccc1NCC(F)F.
What is the InChIKey of ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate?
The InChIKey is IDPNJKXHWNUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-2-17-11(16)8-5-7(14)3-4-9(8)15-6-10(12)13/h3-5,10,15H,2,6,14H2,1H3.
What are the key properties of ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate?
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate has a molecular weight of 244.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate is sourced from PubChem (CID 115408428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).