tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate

C8H14F3NO3 — CID 46864108

IUPACtert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-7(2,3)15-6(14)12-4-5(13)8(9,10)11/h5,13H,4H2,1-3H3,(H,12,14)
InChIKeyNCSJLZBMIHPPLI-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate

tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate (PubChem CID 46864108) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
PubChem CID46864108
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Nametert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-7(2,3)15-6(14)12-4-5(13)8(9,10)11/h5,13H,4H2,1-3H3,(H,12,14)
InChIKeyNCSJLZBMIHPPLI-UHFFFAOYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-hydroxyethyl)carbamate
CID 2733206
tert-butyl N-(2-hydroxypropyl)carbamate
CID 9920508
N-Boc-(S)-1-amino-2-propanol
CID 11789722
tert-Butyl N-(1-hydroxy-2,2,2-trifluoroethyl)carbamate
CID 519356
Tert-butyl (2-hydroxybutyl)carbamate
CID 10198004
tert-butyl N-{3-[(tert-butoxycarbonyl)amino]-2-hydroxypropyl}carbamate
CID 375632
tert-butyl N-(3-amino-2-hydroxypropyl)carbamate
CID 10511887
tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate
CID 10610231
tert-butyl N-[(2S,3S)-3-hydroxybutan-2-yl]carbamate
CID 10921308
tert-butyl N-[(2S,3R)-3-hydroxybutan-2-yl]carbamate
CID 11183099
tert-butyl N-(2-hydroxy-3-(methylamino)propyl)carbamate
CID 58981742
tert-butyl N-(3,3-difluoro-2-hydroxypropyl)carbamate
CID 71755389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate (CID 46864108) is tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate is CC(C)(C)OC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
The InChIKey is NCSJLZBMIHPPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-7(2,3)15-6(14)12-4-5(13)8(9,10)11/h5,13H,4H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate?
tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate has a molecular weight of 229.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate is sourced from PubChem (CID 46864108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).