tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate

C9H17F3N2O2 — CID 84728230

IUPACtert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)16-7(15)14-5-6(4-13)9(10,11)12/h6H,4-5,13H2,1-3H3,(H,14,15)
InChIKeyIYVOWDZHVOJAMV-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate

tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate (PubChem CID 84728230) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate
PubChem CID84728230
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Nametert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)16-7(15)14-5-6(4-13)9(10,11)12/h6H,4-5,13H2,1-3H3,(H,14,15)
InChIKeyIYVOWDZHVOJAMV-UHFFFAOYSA-N
XLogP1.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate (CID 84728230) is tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(CN)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate?
The InChIKey is IYVOWDZHVOJAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-8(2,3)16-7(15)14-5-6(4-13)9(10,11)12/h6H,4-5,13H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate?
tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate has a molecular weight of 242.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(aminomethyl)-3,3,3-trifluoropropyl]carbamate is sourced from PubChem (CID 84728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).