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

C14H19BrFNO3 — CID 66634009

IUPACtert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CO)c1cc(Br)ccc1F
InChIInChI=1S/C14H19BrFNO3/c1-13(2,3)20-12(19)17-14(4,8-18)10-7-9(15)5-6-11(10)16/h5-7,18H,8H2,1-4H3,(H,17,19)
InChIKeyQHYACLKGTSIFSS-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.32
Rot. Bonds3

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

tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 66634009) has the molecular formula C14H19BrFNO3 and a molecular weight of 348.21 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID66634009
Molecular FormulaC14H19BrFNO3
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CO)c1cc(Br)ccc1F
InChIInChI=1S/C14H19BrFNO3/c1-13(2,3)20-12(19)17-14(4,8-18)10-7-9(15)5-6-11(10)16/h5-7,18H,8H2,1-4H3,(H,17,19)
InChIKeyQHYACLKGTSIFSS-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate (CID 66634009) is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(CO)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is QHYACLKGTSIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO3/c1-13(2,3)20-12(19)17-14(4,8-18)10-7-9(15)5-6-11(10)16/h5-7,18H,8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 348.21 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 66634009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).