methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate

C14H17BrFNO3 — CID 86672662

IUPACmethyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1c(C)c(NC2CCOCC2)cc(Br)c1F
InChIInChI=1S/C14H17BrFNO3/c1-8-11(17-9-3-5-20-6-4-9)7-10(15)13(16)12(8)14(18)19-2/h7,9,17H,3-6H2,1-2H3
InChIKeyDWCMXRGAPMOPLW-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.27
Rot. Bonds3

About methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate

methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate (PubChem CID 86672662) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate
PubChem CID86672662
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Namemethyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1c(C)c(NC2CCOCC2)cc(Br)c1F
InChIInChI=1S/C14H17BrFNO3/c1-8-11(17-9-3-5-20-6-4-9)7-10(15)13(16)12(8)14(18)19-2/h7,9,17H,3-6H2,1-2H3
InChIKeyDWCMXRGAPMOPLW-UHFFFAOYSA-N
XLogP3.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate (CID 86672662) is methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate is COC(=O)c1c(C)c(NC2CCOCC2)cc(Br)c1F.
What is the InChIKey of methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate?
The InChIKey is DWCMXRGAPMOPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-8-11(17-9-3-5-20-6-4-9)7-10(15)13(16)12(8)14(18)19-2/h7,9,17H,3-6H2,1-2H3.
What are the key properties of methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate?
methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate has a molecular weight of 346.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-fluoro-6-methyl-5-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 86672662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).