tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate

C10H15F3N4O2 — CID 164536422

IUPACtert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cn1ccnn1)C(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-9(2,3)19-8(18)15-7(10(11,12)13)6-17-5-4-14-16-17/h4-5,7H,6H2,1-3H3,(H,15,18)
InChIKeyZROOKSXRCRDDAE-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate

tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate (PubChem CID 164536422) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate
PubChem CID164536422
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Nametert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cn1ccnn1)C(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-9(2,3)19-8(18)15-7(10(11,12)13)6-17-5-4-14-16-17/h4-5,7H,6H2,1-3H3,(H,15,18)
InChIKeyZROOKSXRCRDDAE-UHFFFAOYSA-N
XLogP1.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate (CID 164536422) is tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cn1ccnn1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate?
The InChIKey is ZROOKSXRCRDDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-9(2,3)19-8(18)15-7(10(11,12)13)6-17-5-4-14-16-17/h4-5,7H,6H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate?
tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate has a molecular weight of 280.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 164536422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).