(3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate

C13H10BrFN2O2 — CID 81316508

IUPAC(3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCc2ccc(F)c(Br)c2)nc1
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-8(1-3-11(10)15)7-19-13(18)12-4-2-9(16)6-17-12/h1-6H,7,16H2
InChIKeySCEFZVSWNKRENI-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.92
Rot. Bonds3

About (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate

(3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate (PubChem CID 81316508) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
PubChem CID81316508
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name(3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCc2ccc(F)c(Br)c2)nc1
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-8(1-3-11(10)15)7-19-13(18)12-4-2-9(16)6-17-12/h1-6H,7,16H2
InChIKeySCEFZVSWNKRENI-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

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Related Compounds

(3,5-difluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 105407614
(3-bromo-5-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 81317390
2,3-dihydro-1H-inden-5-ylmethyl 5-aminopyridine-2-carboxylate
CID 81315987
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364
(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate
CID 81312491
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
5-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379961
4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 106954773
benzyl 4-amino-5-fluoropyridine-2-carboxylate
CID 150520405
(1-ethylpyrazol-4-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315729
(5-amino-2-pyridinyl)-(5-bromo-2-fluorophenyl)methanone
CID 116605258
(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315976

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate?
The IUPAC name of (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate (CID 81316508) is (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate.
What is the SMILES notation for (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate?
The canonical SMILES for (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate is Nc1ccc(C(=O)OCc2ccc(F)c(Br)c2)nc1.
What is the InChIKey of (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate?
The InChIKey is SCEFZVSWNKRENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-5-8(1-3-11(10)15)7-19-13(18)12-4-2-9(16)6-17-12/h1-6H,7,16H2.
What are the key properties of (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate?
(3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate 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 (3-bromo-4-fluorophenyl)methyl 5-aminopyridine-2-carboxylate is sourced from PubChem (CID 81316508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).