tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate

C18H19BrF2N2O2 — CID 71185038

IUPACtert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23(16-15(19)5-4-7-22-16)8-6-12-9-13(20)11-14(21)10-12/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyXTEBBQSYGVZQFT-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71185038) has the molecular formula C18H19BrF2N2O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71185038
Molecular FormulaC18H19BrF2N2O2
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Nametert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23(16-15(19)5-4-7-22-16)8-6-12-9-13(20)11-14(21)10-12/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyXTEBBQSYGVZQFT-UHFFFAOYSA-N
XLogP5.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate (CID 71185038) is tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1ncccc1Br.
What is the InChIKey of tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is XTEBBQSYGVZQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23(16-15(19)5-4-7-22-16)8-6-12-9-13(20)11-14(21)10-12/h4-5,7,9-11H,6,8H2,1-3H3.
What are the key properties of tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 413.26 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71185038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).