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

C7H12F3NO3 — CID 519356

IUPACtert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-6(2,3)14-5(13)11-4(12)7(8,9)10/h4,12H,1-3H3,(H,11,13)
InChIKeyHVTJYNRKBXOBCX-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.39
Rot. Bonds1

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

tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate (PubChem CID 519356) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate
PubChem CID519356
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Nametert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-6(2,3)14-5(13)11-4(12)7(8,9)10/h4,12H,1-3H3,(H,11,13)
InChIKeyHVTJYNRKBXOBCX-UHFFFAOYSA-N
XLogP1.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-hydroxyethyl)carbamate
CID 2733206
tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
CID 46864108
tert-butyl N-(3,3-difluoro-2-hydroxypropyl)carbamate
CID 71755389
tert-butyl N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 72214704
tert-butyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 89088032
t-Butoxycarbonylaminoethanol
CID 22620026
1,1,1-Trifluoropropan-2-yl (2-hydroxyethyl)carbamate
CID 3629883
tert-Butyl (1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate
CID 14377427
Tert-butyl (2,2,2-trifluoroethyl)carbamate
CID 20201352
(S)-1-Boc-amino-2-hydroxy-3,3,3-trifluoropropane
CID 34180278
tert-butyl N-(3-fluoro-1-hydroxypropyl)carbamate
CID 57210334
tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate
CID 57275606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate (CID 519356) is tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate is CC(C)(C)OC(=O)NC(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate?
The InChIKey is HVTJYNRKBXOBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3/c1-6(2,3)14-5(13)11-4(12)7(8,9)10/h4,12H,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate?
tert-butyl N-(2,2,2-trifluoro-1-hydroxyethyl)carbamate has a molecular weight of 215.17 g/mol, XLogP of 1.39, 1 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-trifluoro-1-hydroxyethyl)carbamate is sourced from PubChem (CID 519356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).