tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate

C13H17BrFNO2 — CID 86730150

IUPACtert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyPPBFNRSAZMHTJV-QMMMGPOBSA-N
MW318.19 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate (PubChem CID 86730150) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
PubChem CID86730150
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyPPBFNRSAZMHTJV-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-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 97020644
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate (CID 86730150) is tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)c(F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate?
The InChIKey is PPBFNRSAZMHTJV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(4-bromo-3-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-(4-bromo-3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 86730150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).