tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate

C8H15F3N2O2 — CID 84726007

IUPACtert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CN)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-7(2,3)15-6(14)13-5(4-12)8(9,10)11/h5H,4,12H2,1-3H3,(H,13,14)
InChIKeyDLNPCORHTMWBMT-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.40
Rot. Bonds2

About tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate

tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate (PubChem CID 84726007) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate
PubChem CID84726007
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Nametert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CN)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-7(2,3)15-6(14)13-5(4-12)8(9,10)11/h5H,4,12H2,1-3H3,(H,13,14)
InChIKeyDLNPCORHTMWBMT-UHFFFAOYSA-N
XLogP1.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate (CID 84726007) is tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CN)C(F)(F)F.
What is the InChIKey of tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate?
The InChIKey is DLNPCORHTMWBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-7(2,3)15-6(14)13-5(4-12)8(9,10)11/h5H,4,12H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate?
tert-butyl N-(3-amino-1,1,1-trifluoropropan-2-yl)carbamate has a molecular weight of 228.21 g/mol, XLogP of 1.40, 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-amino-1,1,1-trifluoropropan-2-yl)carbamate is sourced from PubChem (CID 84726007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).