tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate

C13H17BrFNO3 — CID 116860943

IUPACtert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(18)16-11(7-17)9-6-8(14)4-5-10(9)15/h4-6,11,17H,7H2,1-3H3,(H,16,18)
InChIKeyWQRLEZQZJQOBIC-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 116860943) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate
PubChem CID116860943
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Nametert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(18)16-11(7-17)9-6-8(14)4-5-10(9)15/h4-6,11,17H,7H2,1-3H3,(H,16,18)
InChIKeyWQRLEZQZJQOBIC-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate (CID 116860943) is tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is WQRLEZQZJQOBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(18)16-11(7-17)9-6-8(14)4-5-10(9)15/h4-6,11,17H,7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 334.19 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 116860943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).