tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate

C14H17BrF3NO2 — CID 162342860

IUPACtert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H17BrF3NO2/c1-8(19-12(20)21-13(2,3)4)10-6-5-9(7-11(10)15)14(16,17)18/h5-8H,1-4H3,(H,19,20)/t8-/m1/s1
InChIKeyUALACZKRRZSIEI-MRVPVSSYSA-N
MW368.19 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 162342860) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID162342860
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Nametert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H17BrF3NO2/c1-8(19-12(20)21-13(2,3)4)10-6-5-9(7-11(10)15)14(16,17)18/h5-8H,1-4H3,(H,19,20)/t8-/m1/s1
InChIKeyUALACZKRRZSIEI-MRVPVSSYSA-N
XLogP5.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.19
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 162342860) is tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is UALACZKRRZSIEI-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-8(19-12(20)21-13(2,3)4)10-6-5-9(7-11(10)15)14(16,17)18/h5-8H,1-4H3,(H,19,20)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 368.19 g/mol, XLogP of 5.05, 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-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 162342860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).