(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

C14H9BrClF2NO2 — CID 107885804

IUPAC(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(Cl)c(F)c2)c(Br)cc1F
InChIInChI=1S/C14H9BrClF2NO2/c15-9-5-12(18)13(19)4-8(9)14(20)21-6-7-1-2-10(16)11(17)3-7/h1-5H,6,19H2
InChIKeyYYKUBCJFLJFMEB-UHFFFAOYSA-N
MW376.58 g/mol
LogP4.32
Rot. Bonds3

About (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 107885804) has the molecular formula C14H9BrClF2NO2 and a molecular weight of 376.58 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID107885804
Molecular FormulaC14H9BrClF2NO2
Molecular Weight376.58 g/mol
Exact Mass374.95
IUPAC Name(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(Cl)c(F)c2)c(Br)cc1F
InChIInChI=1S/C14H9BrClF2NO2/c15-9-5-12(18)13(19)4-8(9)14(20)21-6-7-1-2-10(16)11(17)3-7/h1-5H,6,19H2
InChIKeyYYKUBCJFLJFMEB-UHFFFAOYSA-N
XLogP4.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.32
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-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 107885804) is (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCc2ccc(Cl)c(F)c2)c(Br)cc1F.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is YYKUBCJFLJFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2NO2/c15-9-5-12(18)13(19)4-8(9)14(20)21-6-7-1-2-10(16)11(17)3-7/h1-5H,6,19H2.
What are the key properties of (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 376.58 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 107885804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).