tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate

C13H18BrFN2O3 — CID 121339610

IUPACtert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1nccc(Br)c1F
InChIInChI=1S/C13H18BrFN2O3/c1-13(2,3)20-12(19)17(6-7-18)8-10-11(15)9(14)4-5-16-10/h4-5,18H,6-8H2,1-3H3
InChIKeyGHJGIXSRVPNUSN-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 121339610) has the molecular formula C13H18BrFN2O3 and a molecular weight of 349.20 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID121339610
Molecular FormulaC13H18BrFN2O3
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Nametert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1nccc(Br)c1F
InChIInChI=1S/C13H18BrFN2O3/c1-13(2,3)20-12(19)17(6-7-18)8-10-11(15)9(14)4-5-16-10/h4-5,18H,6-8H2,1-3H3
InChIKeyGHJGIXSRVPNUSN-UHFFFAOYSA-N
XLogP2.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl N-((4-bromopyridin-2-yl)methyl)carbamate
CID 72212362
tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
CID 162413027
Tert-butyl ((5-bromo-3-fluoropyridin-2-YL)methyl)carbamate
CID 68451985
tert-butyl N-[1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate
CID 68453908
[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid
CID 68714057
(5-Bromo-3-fluoro-2-pyridinyl)methyl-tert-butylcarbamic acid
CID 68716179
tert-butyl N-[(1S)-1-(5-bromo-3-fluoropyridin-2-yl)ethyl]carbamate
CID 90451676
tert-butyl N-[(1R)-1-(5-bromo-3-fluoropyridin-2-yl)ethyl]carbamate
CID 91198758
tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate
CID 118262464
tert-butyl N-(6-bromo-3-pyridinyl)-N-(3-fluoropropyl)carbamate
CID 118577136
tert-butyl N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 121339322
Tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate
CID 129248650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate (CID 121339610) is tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)Cc1nccc(Br)c1F.
What is the InChIKey of tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is GHJGIXSRVPNUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3/c1-13(2,3)20-12(19)17(6-7-18)8-10-11(15)9(14)4-5-16-10/h4-5,18H,6-8H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 349.20 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-3-fluoro-2-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 121339610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).