(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate

C14H10BrF2NO2 — CID 104700330

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

About (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate

(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700330) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
PubChem CID104700330
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCc2ccc(Br)cc2)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-9-3-1-8(2-4-9)7-20-14(19)10-5-12(17)13(18)6-11(10)16/h1-6H,7,18H2
InChIKeyMXSODQUBEHZNRK-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-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700301
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(3-bromo-5-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 79700745
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
CID 27190942
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(4-bromophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 883580

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate (CID 104700330) is (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate is Nc1cc(F)c(C(=O)OCc2ccc(Br)cc2)cc1F.
What is the InChIKey of (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate?
The InChIKey is MXSODQUBEHZNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-9-3-1-8(2-4-9)7-20-14(19)10-5-12(17)13(18)6-11(10)16/h1-6H,7,18H2.
What are the key properties of (4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate?
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate 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-bromophenyl)methyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).