methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate

C13H15BrFNO3 — CID 118255946

IUPACmethyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(NC2CCOCC2)c1F
InChIInChI=1S/C13H15BrFNO3/c1-18-13(17)10-6-8(14)7-11(12(10)15)16-9-2-4-19-5-3-9/h6-7,9,16H,2-5H2,1H3
InChIKeyWVAMJHFEJPKDCD-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.97
Rot. Bonds3

About methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate

methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate (PubChem CID 118255946) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate
PubChem CID118255946
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(NC2CCOCC2)c1F
InChIInChI=1S/C13H15BrFNO3/c1-18-13(17)10-6-8(14)7-11(12(10)15)16-9-2-4-19-5-3-9/h6-7,9,16H,2-5H2,1H3
InChIKeyWVAMJHFEJPKDCD-UHFFFAOYSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate (CID 118255946) is methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate is COC(=O)c1cc(Br)cc(NC2CCOCC2)c1F.
What is the InChIKey of methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate?
The InChIKey is WVAMJHFEJPKDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-18-13(17)10-6-8(14)7-11(12(10)15)16-9-2-4-19-5-3-9/h6-7,9,16H,2-5H2,1H3.
What are the key properties of methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate?
methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate has a molecular weight of 332.17 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 118255946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).