(4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate

C13H8BrF2NO2 — CID 105391854

IUPAC(4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1ccnc(F)c1F
InChIInChI=1S/C13H8BrF2NO2/c14-9-3-1-8(2-4-9)7-19-13(18)10-5-6-17-12(16)11(10)15/h1-6H,7H2
InChIKeyOQRZJHRRSIUCBS-UHFFFAOYSA-N
MW328.11 g/mol
LogP3.48
Rot. Bonds3

About (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate

(4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate (PubChem CID 105391854) has the molecular formula C13H8BrF2NO2 and a molecular weight of 328.11 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate
PubChem CID105391854
Molecular FormulaC13H8BrF2NO2
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name(4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1ccnc(F)c1F
InChIInChI=1S/C13H8BrF2NO2/c14-9-3-1-8(2-4-9)7-19-13(18)10-5-6-17-12(16)11(10)15/h1-6H,7H2
InChIKeyOQRZJHRRSIUCBS-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
CID 27190942
(4-bromophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 883580
(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
CID 78990394
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557
N-[(3-bromophenyl)methyl]-2,3-difluoropyridine-4-carboxamide
CID 105381021
pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
CID 78781804

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate (CID 105391854) is (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate is O=C(OCc1ccc(Br)cc1)c1ccnc(F)c1F.
What is the InChIKey of (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate?
The InChIKey is OQRZJHRRSIUCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO2/c14-9-3-1-8(2-4-9)7-19-13(18)10-5-6-17-12(16)11(10)15/h1-6H,7H2.
What are the key properties of (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate?
(4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate has a molecular weight of 328.11 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate is sourced from PubChem (CID 105391854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).