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

C12H17F3N4O2 — CID 65173827

IUPAC2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C12H17F3N4O2/c1-8(16-11(20)21-7-12(13,14)15)10-18-17-9-5-3-2-4-6-19(9)10/h8H,2-7H2,1H3,(H,16,20)
InChIKeyLSKALGSZTFIYPE-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.35
Rot. Bonds3

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

2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate (PubChem CID 65173827) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate
PubChem CID65173827
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C12H17F3N4O2/c1-8(16-11(20)21-7-12(13,14)15)10-18-17-9-5-3-2-4-6-19(9)10/h8H,2-7H2,1H3,(H,16,20)
InChIKeyLSKALGSZTFIYPE-UHFFFAOYSA-N
XLogP2.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.35
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-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate (CID 65173827) is 2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate is CC(NC(=O)OCC(F)(F)F)c1nnc2n1CCCCC2.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate?
The InChIKey is LSKALGSZTFIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-8(16-11(20)21-7-12(13,14)15)10-18-17-9-5-3-2-4-6-19(9)10/h8H,2-7H2,1H3,(H,16,20).
What are the key properties of 2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate has a molecular weight of 306.29 g/mol, XLogP of 2.35, 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-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate is sourced from PubChem (CID 65173827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).