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

C14H9BrClF2NO2 — CID 103040763

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

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

(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 103040763) has the molecular formula C14H9BrClF2NO2 and a molecular weight of 376.58 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID103040763
Molecular FormulaC14H9BrClF2NO2
Molecular Weight376.58 g/mol
Exact Mass374.95
IUPAC Name(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2ccc(F)c(Cl)c2)c(Br)cc1F
InChIInChI=1S/C14H9BrClF2NO2/c15-9-5-12(18)13(19)4-8(9)14(20)21-6-7-1-2-11(17)10(16)3-7/h1-5H,6,19H2
InChIKeyOGLJWGAOELABEK-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

(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate
CID 103040758
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 103040763) is (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCc2ccc(F)c(Cl)c2)c(Br)cc1F.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is OGLJWGAOELABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2NO2/c15-9-5-12(18)13(19)4-8(9)14(20)21-6-7-1-2-11(17)10(16)3-7/h1-5H,6,19H2.
What are the key properties of (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(3-chloro-4-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 (3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 103040763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).