2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate

C9H6BrF4NO2 — CID 62814761

IUPAC2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC(F)(F)F)c(Br)cc1F
InChIInChI=1S/C9H6BrF4NO2/c10-5-2-6(11)7(15)1-4(5)8(16)17-3-9(12,13)14/h1-2H,3,15H2
InChIKeyIJJCUEMVVCDMRM-UHFFFAOYSA-N
MW316.05 g/mol
LogP2.89
Rot. Bonds2

About 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate

2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62814761) has the molecular formula C9H6BrF4NO2 and a molecular weight of 316.05 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62814761
Molecular FormulaC9H6BrF4NO2
Molecular Weight316.05 g/mol
Exact Mass314.95
IUPAC Name2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC(F)(F)F)c(Br)cc1F
InChIInChI=1S/C9H6BrF4NO2/c10-5-2-6(11)7(15)1-4(5)8(16)17-3-9(12,13)14/h1-2H,3,15H2
InChIKeyIJJCUEMVVCDMRM-UHFFFAOYSA-N
XLogP2.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 52.89
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

2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate
CID 62815807
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816153

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate (CID 62814761) is 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCC(F)(F)F)c(Br)cc1F.
What is the InChIKey of 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is IJJCUEMVVCDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4NO2/c10-5-2-6(11)7(15)1-4(5)8(16)17-3-9(12,13)14/h1-2H,3,15H2.
What are the key properties of 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate?
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 316.05 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62814761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).