tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate

C13H17F3N2O2 — CID 66511950

IUPACtert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc([C@H](N)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-9-6-4-5-8(7-9)10(17)13(14,15)16/h4-7,10H,17H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyUYTKWWJJGGKFJN-JTQLQIEISA-N
MW290.29 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate

tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate (PubChem CID 66511950) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate
PubChem CID66511950
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nametert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc([C@H](N)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-9-6-4-5-8(7-9)10(17)13(14,15)16/h4-7,10H,17H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyUYTKWWJJGGKFJN-JTQLQIEISA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate (CID 66511950) is tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc([C@H](N)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate?
The InChIKey is UYTKWWJJGGKFJN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-9-6-4-5-8(7-9)10(17)13(14,15)16/h4-7,10H,17H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate?
tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate has a molecular weight of 290.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate is sourced from PubChem (CID 66511950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).