tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate

C13H17BrFNO2 — CID 162342858

IUPACtert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1c(F)cccc1Br
InChIInChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)11-9(14)6-5-7-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyBFCVCJIXQCRVOV-QMMMGPOBSA-N
MW318.19 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate (PubChem CID 162342858) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
PubChem CID162342858
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1c(F)cccc1Br
InChIInChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)11-9(14)6-5-7-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyBFCVCJIXQCRVOV-QMMMGPOBSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl N-[1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
CID 122151555
tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
CID 125144180
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate (CID 162342858) is tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1c(F)cccc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate?
The InChIKey is BFCVCJIXQCRVOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)11-9(14)6-5-7-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate has a molecular weight of 318.19 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 162342858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).