(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

C14H10BrF2NO2 — CID 62815970

IUPAC(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2ccccc2F)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-10-6-12(17)13(18)5-9(10)14(19)20-7-8-3-1-2-4-11(8)16/h1-6H,7,18H2
InChIKeyHZRDHHCBXUZVPE-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.67
Rot. Bonds3

About (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62815970) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62815970
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2ccccc2F)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-10-6-12(17)13(18)5-9(10)14(19)20-7-8-3-1-2-4-11(8)16/h1-6H,7,18H2
InChIKeyHZRDHHCBXUZVPE-UHFFFAOYSA-N
XLogP3.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 53.67
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-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61315619
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
(2-fluorophenyl)methyl 4-amino-2-hydroxybenzoate
CID 63933212
(2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720382
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 62815970) is (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCc2ccccc2F)c(Br)cc1F.
What is the InChIKey of (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is HZRDHHCBXUZVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-10-6-12(17)13(18)5-9(10)14(19)20-7-8-3-1-2-4-11(8)16/h1-6H,7,18H2.
What are the key properties of (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 342.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62815970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).