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

C10H15F3N4 — CID 79258501

IUPAC2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine
SMILESFC(F)(F)CNCc1nnc2n1CCCCC2
InChIInChI=1S/C10H15F3N4/c11-10(12,13)7-14-6-9-16-15-8-4-2-1-3-5-17(8)9/h14H,1-7H2
InChIKeyFJVVEWJWPXWYMU-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.66
Rot. Bonds3

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

2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine (PubChem CID 79258501) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine
PubChem CID79258501
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine
SMILESFC(F)(F)CNCc1nnc2n1CCCCC2
InChIInChI=1S/C10H15F3N4/c11-10(12,13)7-14-6-9-16-15-8-4-2-1-3-5-17(8)9/h14H,1-7H2
InChIKeyFJVVEWJWPXWYMU-UHFFFAOYSA-N
XLogP1.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine (CID 79258501) is 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine is FC(F)(F)CNCc1nnc2n1CCCCC2.
What is the InChIKey of 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
The InChIKey is FJVVEWJWPXWYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c11-10(12,13)7-14-6-9-16-15-8-4-2-1-3-5-17(8)9/h14H,1-7H2.
What are the key properties of 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine has a molecular weight of 248.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine is sourced from PubChem (CID 79258501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).