tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate

C14H19BrFNO2 — CID 118337483

IUPACtert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
SMILESCc1c([C@@H](C)NC(=O)OC(C)(C)C)ccc(Br)c1F
InChIInChI=1S/C14H19BrFNO2/c1-8-10(6-7-11(15)12(8)16)9(2)17-13(18)19-14(3,4)5/h6-7,9H,1-5H3,(H,17,18)/t9-/m1/s1
InChIKeyXYHKLWPGHMFPCU-SECBINFHSA-N
MW332.21 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate (PubChem CID 118337483) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
PubChem CID118337483
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nametert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
SMILESCc1c([C@@H](C)NC(=O)OC(C)(C)C)ccc(Br)c1F
InChIInChI=1S/C14H19BrFNO2/c1-8-10(6-7-11(15)12(8)16)9(2)17-13(18)19-14(3,4)5/h6-7,9H,1-5H3,(H,17,18)/t9-/m1/s1
InChIKeyXYHKLWPGHMFPCU-SECBINFHSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 118337824
tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 129130083
tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate
CID 178013912
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-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate (CID 118337483) is tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate is Cc1c([C@@H](C)NC(=O)OC(C)(C)C)ccc(Br)c1F.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate?
The InChIKey is XYHKLWPGHMFPCU-SECBINFHSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-8-10(6-7-11(15)12(8)16)9(2)17-13(18)19-14(3,4)5/h6-7,9H,1-5H3,(H,17,18)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate has a molecular weight of 332.21 g/mol, XLogP of 4.48, 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-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate is sourced from PubChem (CID 118337483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).