tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate

C13H16BrF2NO2 — CID 162452517

IUPACtert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cc(F)cc(Br)c1F
InChIInChI=1S/C13H16BrF2NO2/c1-7(17-12(18)19-13(2,3)4)9-5-8(15)6-10(14)11(9)16/h5-7H,1-4H3,(H,17,18)/t7-/m1/s1
InChIKeyMJWAOTZHUWOHFY-SSDOTTSWSA-N
MW336.18 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate (PubChem CID 162452517) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
PubChem CID162452517
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Nametert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cc(F)cc(Br)c1F
InChIInChI=1S/C13H16BrF2NO2/c1-7(17-12(18)19-13(2,3)4)9-5-8(15)6-10(14)11(9)16/h5-7H,1-4H3,(H,17,18)/t7-/m1/s1
InChIKeyMJWAOTZHUWOHFY-SSDOTTSWSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate
CID 178013912
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
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-(3-fluorophenyl)ethyl]carbamate
CID 63787966
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate (CID 162452517) is tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1cc(F)cc(Br)c1F.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate?
The InChIKey is MJWAOTZHUWOHFY-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-7(17-12(18)19-13(2,3)4)9-5-8(15)6-10(14)11(9)16/h5-7H,1-4H3,(H,17,18)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate has a molecular weight of 336.18 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 162452517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).