tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate

C12H15BrF2N2O2 — CID 59362334

IUPACtert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)cc(C(F)F)n1
InChIInChI=1S/C12H15BrF2N2O2/c1-12(2,3)19-11(18)16-6-8-4-7(13)5-9(17-8)10(14)15/h4-5,10H,6H2,1-3H3,(H,16,18)
InChIKeyNQXLAYBVPJBEMX-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate

tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate (PubChem CID 59362334) has the molecular formula C12H15BrF2N2O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate
PubChem CID59362334
Molecular FormulaC12H15BrF2N2O2
Molecular Weight337.16 g/mol
Exact Mass336.03
IUPAC Nametert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)cc(C(F)F)n1
InChIInChI=1S/C12H15BrF2N2O2/c1-12(2,3)19-11(18)16-6-8-4-7(13)5-9(17-8)10(14)15/h4-5,10H,6H2,1-3H3,(H,16,18)
InChIKeyNQXLAYBVPJBEMX-UHFFFAOYSA-N
XLogP3.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate (CID 59362334) is tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Br)cc(C(F)F)n1.
What is the InChIKey of tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
The InChIKey is NQXLAYBVPJBEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2/c1-12(2,3)19-11(18)16-6-8-4-7(13)5-9(17-8)10(14)15/h4-5,10H,6H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate has a molecular weight of 337.16 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-bromo-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59362334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).