2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate

C11H15F3N4O2 — CID 47082351

IUPAC2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate
SMILESO=C(NCc1nnc2n1CCCCC2)OCC(F)(F)F
InChIInChI=1S/C11H15F3N4O2/c12-11(13,14)7-20-10(19)15-6-9-17-16-8-4-2-1-3-5-18(8)9/h1-7H2,(H,15,19)
InChIKeyFYUOTUKOUFSVGM-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.79
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate

2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate (PubChem CID 47082351) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate
PubChem CID47082351
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate
SMILESO=C(NCc1nnc2n1CCCCC2)OCC(F)(F)F
InChIInChI=1S/C11H15F3N4O2/c12-11(13,14)7-20-10(19)15-6-9-17-16-8-4-2-1-3-5-18(8)9/h1-7H2,(H,15,19)
InChIKeyFYUOTUKOUFSVGM-UHFFFAOYSA-N
XLogP1.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate (CID 47082351) is 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate is O=C(NCc1nnc2n1CCCCC2)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate?
The InChIKey is FYUOTUKOUFSVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c12-11(13,14)7-20-10(19)15-6-9-17-16-8-4-2-1-3-5-18(8)9/h1-7H2,(H,15,19).
What are the key properties of 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate?
2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate has a molecular weight of 292.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate is sourced from PubChem (CID 47082351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).