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

C14H10BrF2NO2 — CID 62814938

IUPAC(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(F)cc2)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-11-6-12(17)13(18)5-10(11)14(19)20-7-8-1-3-9(16)4-2-8/h1-6H,7,18H2
InChIKeyPTCZRCYNVRYVJH-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.67
Rot. Bonds3

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

(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62814938) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62814938
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(F)cc2)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-11-6-12(17)13(18)5-10(11)14(19)20-7-8-1-3-9(16)4-2-8/h1-6H,7,18H2
InChIKeyPTCZRCYNVRYVJH-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

(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
(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-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 62814938) is (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCc2ccc(F)cc2)c(Br)cc1F.
What is the InChIKey of (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is PTCZRCYNVRYVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-11-6-12(17)13(18)5-10(11)14(19)20-7-8-1-3-9(16)4-2-8/h1-6H,7,18H2.
What are the key properties of (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(4-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 (4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62814938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).