tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate

C13H16F3NO3 — CID 22279063

IUPACtert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C(O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-11(19)17-9-7-5-4-6-8(9)10(18)13(14,15)16/h4-7,10,18H,1-3H3,(H,17,19)
InChIKeyRJKGLLOWIMUVIS-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.63
Rot. Bonds2

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

tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate (PubChem CID 22279063) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
PubChem CID22279063
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nametert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C(O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-11(19)17-9-7-5-4-6-8(9)10(18)13(14,15)16/h4-7,10,18H,1-3H3,(H,17,19)
InChIKeyRJKGLLOWIMUVIS-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate (CID 22279063) is tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
The InChIKey is RJKGLLOWIMUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-12(2,3)20-11(19)17-9-7-5-4-6-8(9)10(18)13(14,15)16/h4-7,10,18H,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate?
tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate is sourced from PubChem (CID 22279063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).