2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate

C11H14BrFN2O2 — CID 62814937

IUPAC2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCN(C)CCOC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H14BrFN2O2/c1-15(2)3-4-17-11(16)7-5-10(14)9(13)6-8(7)12/h5-6H,3-4,14H2,1-2H3
InChIKeyLRPFYKDMDSGDDZ-UHFFFAOYSA-N
MW305.15 g/mol
LogP1.89
Rot. Bonds4

About 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate

2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62814937) has the molecular formula C11H14BrFN2O2 and a molecular weight of 305.15 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62814937
Molecular FormulaC11H14BrFN2O2
Molecular Weight305.15 g/mol
Exact Mass304.02
IUPAC Name2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCN(C)CCOC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H14BrFN2O2/c1-15(2)3-4-17-11(16)7-5-10(14)9(13)6-8(7)12/h5-6H,3-4,14H2,1-2H3
InChIKeyLRPFYKDMDSGDDZ-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 51.89
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

3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629
5-amino-2-bromo-N,N-dibutyl-4-fluorobenzamide
CID 62815244
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
2-(1-methylimidazol-2-yl)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114531067
methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate
CID 62816474
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate (CID 62814937) is 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate is CN(C)CCOC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is LRPFYKDMDSGDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2/c1-15(2)3-4-17-11(16)7-5-10(14)9(13)6-8(7)12/h5-6H,3-4,14H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate?
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 305.15 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62814937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).