3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate

C11H13BrFNO3 — CID 62815800

IUPAC3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCOCCCOC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H13BrFNO3/c1-16-3-2-4-17-11(15)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3
InChIKeyTWFKDVQVJABAHC-UHFFFAOYSA-N
MW306.13 g/mol
LogP2.36
Rot. Bonds5

About 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate

3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62815800) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62815800
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCOCCCOC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H13BrFNO3/c1-16-3-2-4-17-11(15)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3
InChIKeyTWFKDVQVJABAHC-UHFFFAOYSA-N
XLogP2.36
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
5-amino-2-bromo-N-ethyl-4-fluorobenzamide
CID 62831065
3-methoxypropyl 2-aminobenzoate
CID 61278385
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
(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
3-methoxypropyl 2-fluorobenzoate
CID 63297243

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate (CID 62815800) is 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate is COCCCOC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is TWFKDVQVJABAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c1-16-3-2-4-17-11(15)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3.
What are the key properties of 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate?
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 306.13 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62815800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).