pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate

C12H15BrFNO2 — CID 114278221

IUPACpentan-2-yl 2-amino-4-bromo-5-fluorobenzoate
SMILESCCCC(C)OC(=O)c1cc(F)c(Br)cc1N
InChIInChI=1S/C12H15BrFNO2/c1-3-4-7(2)17-12(16)8-5-10(14)9(13)6-11(8)15/h5-7H,3-4,15H2,1-2H3
InChIKeyOXAWDIZIBALFAR-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.52
Rot. Bonds4

About pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate

pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate (PubChem CID 114278221) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate.

Molecular Properties

Compound Namepentan-2-yl 2-amino-4-bromo-5-fluorobenzoate
PubChem CID114278221
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namepentan-2-yl 2-amino-4-bromo-5-fluorobenzoate
SMILESCCCC(C)OC(=O)c1cc(F)c(Br)cc1N
InChIInChI=1S/C12H15BrFNO2/c1-3-4-7(2)17-12(16)8-5-10(14)9(13)6-11(8)15/h5-7H,3-4,15H2,1-2H3
InChIKeyOXAWDIZIBALFAR-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.52
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

pentan-2-yl 3-amino-2,4,5-trifluorobenzoate
CID 139669198
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
octan-2-yl 2-amino-5-hydroxybenzoate
CID 63540765
2-amino-4-bromo-N-ethyl-5-fluorobenzamide
CID 130515983
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103724570
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
CID 55118575
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
2-(2-amino-4-bromo-5-fluorophenoxy)propanamide
CID 103483009

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate?
The IUPAC name of pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate (CID 114278221) is pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate.
What is the SMILES notation for pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate?
The canonical SMILES for pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate is CCCC(C)OC(=O)c1cc(F)c(Br)cc1N.
What is the InChIKey of pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate?
The InChIKey is OXAWDIZIBALFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-3-4-7(2)17-12(16)8-5-10(14)9(13)6-11(8)15/h5-7H,3-4,15H2,1-2H3.
What are the key properties of pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate?
pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate has a molecular weight of 304.16 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate is sourced from PubChem (CID 114278221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).