1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine

C10H15F3N4 — CID 79799213

IUPAC1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
SMILESCC(N)(c1nnc2n1CCCCC2)C(F)(F)F
InChIInChI=1S/C10H15F3N4/c1-9(14,10(11,12)13)8-16-15-7-5-3-2-4-6-17(7)8/h2-6,14H2,1H3
InChIKeyLKJVPFIKNKGSST-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.74
Rot. Bonds1

About 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine

1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine (PubChem CID 79799213) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
PubChem CID79799213
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
SMILESCC(N)(c1nnc2n1CCCCC2)C(F)(F)F
InChIInChI=1S/C10H15F3N4/c1-9(14,10(11,12)13)8-16-15-7-5-3-2-4-6-17(7)8/h2-6,14H2,1H3
InChIKeyLKJVPFIKNKGSST-UHFFFAOYSA-N
XLogP1.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine (CID 79799213) is 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine is CC(N)(c1nnc2n1CCCCC2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine?
The InChIKey is LKJVPFIKNKGSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c1-9(14,10(11,12)13)8-16-15-7-5-3-2-4-6-17(7)8/h2-6,14H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine?
1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine has a molecular weight of 248.25 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine is sourced from PubChem (CID 79799213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).