(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate

C13H10BrFN2O2 — CID 104808390

IUPAC(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2cncc(Br)c2)ccc1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-3-8(5-17-6-10)7-19-13(18)9-1-2-11(15)12(16)4-9/h1-6H,7,16H2
InChIKeyRHHVIYPLHGELJU-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.92
Rot. Bonds3

About (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate

(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate (PubChem CID 104808390) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate
PubChem CID104808390
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2cncc(Br)c2)ccc1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-3-8(5-17-6-10)7-19-13(18)9-1-2-11(15)12(16)4-9/h1-6H,7,16H2
InChIKeyRHHVIYPLHGELJU-UHFFFAOYSA-N
XLogP2.92
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate
CID 104808534
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75519729
propyl 3-amino-4-fluorobenzoate
CID 60834719
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
2-[(5-bromo-3-pyridinyl)methoxy]-3-fluoroaniline
CID 113458205
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate
CID 70164976
(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 104808454
2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline
CID 114267715

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate?
The IUPAC name of (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate (CID 104808390) is (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate?
The canonical SMILES for (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OCc2cncc(Br)c2)ccc1F.
What is the InChIKey of (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate?
The InChIKey is RHHVIYPLHGELJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-3-8(5-17-6-10)7-19-13(18)9-1-2-11(15)12(16)4-9/h1-6H,7,16H2.
What are the key properties of (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate?
(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate has a molecular weight of 325.14 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 104808390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).