tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate

C16H15BrF2N2O3 — CID 146309562

IUPACtert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(Br)n1
InChIInChI=1S/C16H15BrF2N2O3/c1-16(2,3)24-15(22)21-13-7-6-12(14(17)20-13)23-11-5-4-9(18)8-10(11)19/h4-8H,1-3H3,(H,20,21,22)
InChIKeyIPSNSIJTVXRYGP-UHFFFAOYSA-N
MW401.21 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate

tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate (PubChem CID 146309562) has the molecular formula C16H15BrF2N2O3 and a molecular weight of 401.21 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate
PubChem CID146309562
Molecular FormulaC16H15BrF2N2O3
Molecular Weight401.21 g/mol
Exact Mass400.02
IUPAC Nametert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(Br)n1
InChIInChI=1S/C16H15BrF2N2O3/c1-16(2,3)24-15(22)21-13-7-6-12(14(17)20-13)23-11-5-4-9(18)8-10(11)19/h4-8H,1-3H3,(H,20,21,22)
InChIKeyIPSNSIJTVXRYGP-UHFFFAOYSA-N
XLogP5.26
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.21
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate (CID 146309562) is tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(Br)n1.
What is the InChIKey of tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate?
The InChIKey is IPSNSIJTVXRYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N2O3/c1-16(2,3)24-15(22)21-13-7-6-12(14(17)20-13)23-11-5-4-9(18)8-10(11)19/h4-8H,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate?
tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate has a molecular weight of 401.21 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]carbamate is sourced from PubChem (CID 146309562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).