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

C18H19BrF2N2O2 — CID 71185040

IUPACtert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23-10-14(16-15(19)5-4-6-22-16)11-7-12(20)9-13(21)8-11/h4-9,14H,10H2,1-3H3,(H,23,24)
InChIKeyCENDSQDXUOKAGJ-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.78
Rot. Bonds4

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

tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71185040) has the molecular formula C18H19BrF2N2O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71185040
Molecular FormulaC18H19BrF2N2O2
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Nametert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23-10-14(16-15(19)5-4-6-22-16)11-7-12(20)9-13(21)8-11/h4-9,14H,10H2,1-3H3,(H,23,24)
InChIKeyCENDSQDXUOKAGJ-UHFFFAOYSA-N
XLogP4.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 71185040) is tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1Br.
What is the InChIKey of tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is CENDSQDXUOKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23-10-14(16-15(19)5-4-6-22-16)11-7-12(20)9-13(21)8-11/h4-9,14H,10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 413.26 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71185040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).