(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate

C14H9BrF3NO2 — CID 61316764

IUPAC(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(F)c(Br)c2)c(F)cc1F
InChIInChI=1S/C14H9BrF3NO2/c15-9-3-7(1-2-10(9)16)6-21-14(20)8-4-13(19)12(18)5-11(8)17/h1-5H,6,19H2
InChIKeyXQWBOAPRCYPGRR-UHFFFAOYSA-N
MW360.13 g/mol
LogP3.81
Rot. Bonds3

About (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate

(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate (PubChem CID 61316764) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
PubChem CID61316764
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC Name(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(F)c(Br)c2)c(F)cc1F
InChIInChI=1S/C14H9BrF3NO2/c15-9-3-7(1-2-10(9)16)6-21-14(20)8-4-13(19)12(18)5-11(8)17/h1-5H,6,19H2
InChIKeyXQWBOAPRCYPGRR-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 53.81
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

(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(3-bromo-5-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 79700745
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364
(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-aminopyridine-2-carboxylate
CID 81316508
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61315619
(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
CID 102878379

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate (CID 61316764) is (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate is Nc1cc(C(=O)OCc2ccc(F)c(Br)c2)c(F)cc1F.
What is the InChIKey of (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
The InChIKey is XQWBOAPRCYPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-9-3-7(1-2-10(9)16)6-21-14(20)8-4-13(19)12(18)5-11(8)17/h1-5H,6,19H2.
What are the key properties of (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate?
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate has a molecular weight of 360.13 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 61316764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).