2-fluoroethyl 5-amino-2-(dimethylamino)benzoate

C11H15FN2O2 — CID 80695629

IUPAC2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCCF
InChIInChI=1S/C11H15FN2O2/c1-14(2)10-4-3-8(13)7-9(10)11(15)16-6-5-12/h3-4,7H,5-6,13H2,1-2H3
InChIKeyVSEWLFMOGJCUOQ-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.46
Rot. Bonds4

About 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate

2-fluoroethyl 5-amino-2-(dimethylamino)benzoate (PubChem CID 80695629) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
PubChem CID80695629
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCCF
InChIInChI=1S/C11H15FN2O2/c1-14(2)10-4-3-8(13)7-9(10)11(15)16-6-5-12/h3-4,7H,5-6,13H2,1-2H3
InChIKeyVSEWLFMOGJCUOQ-UHFFFAOYSA-N
XLogP1.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
CID 65459983
[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321626
2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
CID 61493365
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61489001
[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321624
2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
CID 63447147
pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
CID 61322383
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
cyclohexyl 5-amino-2-(dimethylamino)benzoate
CID 61308483

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate (CID 80695629) is 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate is CN(C)c1ccc(N)cc1C(=O)OCCF.
What is the InChIKey of 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate?
The InChIKey is VSEWLFMOGJCUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-14(2)10-4-3-8(13)7-9(10)11(15)16-6-5-12/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate?
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate has a molecular weight of 226.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 80695629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).