propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate

C11H13BrFNO2 — CID 107367808

IUPACpropan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
SMILESCc1c(Br)cc(C(=O)OC(C)C)c(N)c1F
InChIInChI=1S/C11H13BrFNO2/c1-5(2)16-11(15)7-4-8(12)6(3)9(13)10(7)14/h4-5H,14H2,1-3H3
InChIKeyLLXASGMLZAFXPM-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.04
Rot. Bonds2

About propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate

propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate (PubChem CID 107367808) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
PubChem CID107367808
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Namepropan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
SMILESCc1c(Br)cc(C(=O)OC(C)C)c(N)c1F
InChIInChI=1S/C11H13BrFNO2/c1-5(2)16-11(15)7-4-8(12)6(3)9(13)10(7)14/h4-5H,14H2,1-3H3
InChIKeyLLXASGMLZAFXPM-UHFFFAOYSA-N
XLogP3.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
4-bromo-2,6-difluoro-3-methylaniline
CID 57493956
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone
CID 164895160
propan-2-yl 5-amino-2-fluoropyridine-4-carboxylate
CID 133057091
1-phenylethyl 2-amino-3,5-dibromobenzoate
CID 63541389
propan-2-yl 2-amino-3-(2-methoxyethoxy)-5-methylbenzoate
CID 60856722
propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65380009

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate?
The IUPAC name of propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate (CID 107367808) is propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate.
What is the SMILES notation for propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate?
The canonical SMILES for propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate is Cc1c(Br)cc(C(=O)OC(C)C)c(N)c1F.
What is the InChIKey of propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate?
The InChIKey is LLXASGMLZAFXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-5(2)16-11(15)7-4-8(12)6(3)9(13)10(7)14/h4-5H,14H2,1-3H3.
What are the key properties of propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate?
propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate has a molecular weight of 290.13 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate is sourced from PubChem (CID 107367808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).