methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate

C12H15BrFNO3 — CID 135304311

IUPACmethyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1OCCCCN
InChIInChI=1S/C12H15BrFNO3/c1-17-12(16)8-6-9(13)10(14)7-11(8)18-5-3-2-4-15/h6-7H,2-5,15H2,1H3
InChIKeyKONHYTMYGSNYEF-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate

methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate (PubChem CID 135304311) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
PubChem CID135304311
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Namemethyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1OCCCCN
InChIInChI=1S/C12H15BrFNO3/c1-17-12(16)8-6-9(13)10(14)7-11(8)18-5-3-2-4-15/h6-7H,2-5,15H2,1H3
InChIKeyKONHYTMYGSNYEF-UHFFFAOYSA-N
XLogP2.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate
CID 163395148
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
CID 122623725
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate
CID 90423205

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate?
The IUPAC name of methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate (CID 135304311) is methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate.
What is the SMILES notation for methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate?
The canonical SMILES for methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate is COC(=O)c1cc(Br)c(F)cc1OCCCCN.
What is the InChIKey of methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate?
The InChIKey is KONHYTMYGSNYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-17-12(16)8-6-9(13)10(14)7-11(8)18-5-3-2-4-15/h6-7H,2-5,15H2,1H3.
What are the key properties of methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate?
methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate has a molecular weight of 320.16 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate is sourced from PubChem (CID 135304311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).