tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate

C10H12BrFN2O2 — CID 118295548

IUPACtert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnc(Br)c1F
InChIInChI=1S/C10H12BrFN2O2/c1-10(2,3)16-9(15)14-6-4-5-13-8(11)7(6)12/h4-5H,1-3H3,(H,13,14,15)
InChIKeyPYWNFGFQSRSJPQ-UHFFFAOYSA-N
MW291.12 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate

tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate (PubChem CID 118295548) has the molecular formula C10H12BrFN2O2 and a molecular weight of 291.12 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
PubChem CID118295548
Molecular FormulaC10H12BrFN2O2
Molecular Weight291.12 g/mol
Exact Mass290.01
IUPAC Nametert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnc(Br)c1F
InChIInChI=1S/C10H12BrFN2O2/c1-10(2,3)16-9(15)14-6-4-5-13-8(11)7(6)12/h4-5H,1-3H3,(H,13,14,15)
InChIKeyPYWNFGFQSRSJPQ-UHFFFAOYSA-N
XLogP3.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
tert-butyl N-(3-fluoro-2-oxo-1H-pyridin-4-yl)carbamate
CID 118622100
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-(5-fluoro-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 156715468
tert-butyl N-([1,3]dioxolo[4,5-b]pyridin-7-yl)carbamate
CID 68546563
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169136684
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate (CID 118295548) is tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1ccnc(Br)c1F.
What is the InChIKey of tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate?
The InChIKey is PYWNFGFQSRSJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O2/c1-10(2,3)16-9(15)14-6-4-5-13-8(11)7(6)12/h4-5H,1-3H3,(H,13,14,15).
What are the key properties of tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate?
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate has a molecular weight of 291.12 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate is sourced from PubChem (CID 118295548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).