tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate

C13H14BrF4NO3 — CID 163399058

IUPACtert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)c(F)cc1C(O)C(F)(F)F
InChIInChI=1S/C13H14BrF4NO3/c1-12(2,3)22-11(21)19-9-5-7(14)8(15)4-6(9)10(20)13(16,17)18/h4-5,10,20H,1-3H3,(H,19,21)
InChIKeyALTUFGTUUYDPHJ-UHFFFAOYSA-N
MW388.16 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate

tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate (PubChem CID 163399058) has the molecular formula C13H14BrF4NO3 and a molecular weight of 388.16 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
PubChem CID163399058
Molecular FormulaC13H14BrF4NO3
Molecular Weight388.16 g/mol
Exact Mass387.01
IUPAC Nametert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)c(F)cc1C(O)C(F)(F)F
InChIInChI=1S/C13H14BrF4NO3/c1-12(2,3)22-11(21)19-9-5-7(14)8(15)4-6(9)10(20)13(16,17)18/h4-5,10,20H,1-3H3,(H,19,21)
InChIKeyALTUFGTUUYDPHJ-UHFFFAOYSA-N
XLogP4.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 22279063
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[2,3-difluoro-5-(2-hydroxypropan-2-yl)phenyl]carbamate
CID 117113919
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate (CID 163399058) is tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Br)c(F)cc1C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
The InChIKey is ALTUFGTUUYDPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF4NO3/c1-12(2,3)22-11(21)19-9-5-7(14)8(15)4-6(9)10(20)13(16,17)18/h4-5,10,20H,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate has a molecular weight of 388.16 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate is sourced from PubChem (CID 163399058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).