cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine

C15H23F3N4 — CID 99625175

IUPACcis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)[C@@H]1CCC[C@H](NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H23F3N4/c16-15(17,18)11-5-4-6-12(9-11)19-10-14-21-20-13-7-2-1-3-8-22(13)14/h11-12,19H,1-10H2/t11-,12+/m1/s1
InChIKeySSEJVMFFPXUXBF-NEPJUHHUSA-N
MW316.37 g/mol
LogP3.22
Rot. Bonds3

About cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine

cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 99625175) has the molecular formula C15H23F3N4 and a molecular weight of 316.37 g/mol. Its IUPAC name is cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID99625175
Molecular FormulaC15H23F3N4
Molecular Weight316.37 g/mol
Exact Mass316.19
IUPAC Namecis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)[C@@H]1CCC[C@H](NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H23F3N4/c16-15(17,18)11-5-4-6-12(9-11)19-10-14-21-20-13-7-2-1-3-8-22(13)14/h11-12,19H,1-10H2/t11-,12+/m1/s1
InChIKeySSEJVMFFPXUXBF-NEPJUHHUSA-N
XLogP3.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine (CID 99625175) is cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine is FC(F)(F)[C@@H]1CCC[C@H](NCc2nnc3n2CCCCC3)C1.
What is the InChIKey of cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is SSEJVMFFPXUXBF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23F3N4/c16-15(17,18)11-5-4-6-12(9-11)19-10-14-21-20-13-7-2-1-3-8-22(13)14/h11-12,19H,1-10H2/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 316.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 99625175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).