(2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate

C15H22BrFN2O2 — CID 140738782

IUPAC(2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate
SMILESCC(C)(C)N(C(=O)OCc1cc(Br)ncc1F)C(C)(C)C
InChIInChI=1S/C15H22BrFN2O2/c1-14(2,3)19(15(4,5)6)13(20)21-9-10-7-12(16)18-8-11(10)17/h7-8H,9H2,1-6H3
InChIKeyLUUUJAUWABZJKV-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.52
Rot. Bonds2

About (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate

(2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate (PubChem CID 140738782) has the molecular formula C15H22BrFN2O2 and a molecular weight of 361.26 g/mol. Its IUPAC name is (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate.

Molecular Properties

Compound Name(2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate
PubChem CID140738782
Molecular FormulaC15H22BrFN2O2
Molecular Weight361.26 g/mol
Exact Mass360.08
IUPAC Name(2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate
SMILESCC(C)(C)N(C(=O)OCc1cc(Br)ncc1F)C(C)(C)C
InChIInChI=1S/C15H22BrFN2O2/c1-14(2,3)19(15(4,5)6)13(20)21-9-10-7-12(16)18-8-11(10)17/h7-8H,9H2,1-6H3
InChIKeyLUUUJAUWABZJKV-UHFFFAOYSA-N
XLogP4.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate?
The IUPAC name of (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate (CID 140738782) is (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate.
What is the SMILES notation for (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate?
The canonical SMILES for (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate is CC(C)(C)N(C(=O)OCc1cc(Br)ncc1F)C(C)(C)C.
What is the InChIKey of (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate?
The InChIKey is LUUUJAUWABZJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2/c1-14(2,3)19(15(4,5)6)13(20)21-9-10-7-12(16)18-8-11(10)17/h7-8H,9H2,1-6H3.
What are the key properties of (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate?
(2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate has a molecular weight of 361.26 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate is sourced from PubChem (CID 140738782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).