(5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine

C14H22F3N5 — CID 100633667

IUPAC(5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine
SMILESFC(F)(F)Cn1nnnc1CN1CCCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H22F3N5/c15-14(16,17)10-22-13(18-19-20-22)9-21-8-4-3-6-11-5-1-2-7-12(11)21/h11-12H,1-10H2/t11-,12+/m1/s1
InChIKeyRAFXXDFIDIJFEI-NEPJUHHUSA-N
MW317.36 g/mol
LogP2.78
Rot. Bonds3

About (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine

(5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine (PubChem CID 100633667) has the molecular formula C14H22F3N5 and a molecular weight of 317.36 g/mol. Its IUPAC name is (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine.

Molecular Properties

Compound Name(5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine
PubChem CID100633667
Molecular FormulaC14H22F3N5
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Name(5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine
SMILESFC(F)(F)Cn1nnnc1CN1CCCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H22F3N5/c15-14(16,17)10-22-13(18-19-20-22)9-21-8-4-3-6-11-5-1-2-7-12(11)21/h11-12H,1-10H2/t11-,12+/m1/s1
InChIKeyRAFXXDFIDIJFEI-NEPJUHHUSA-N
XLogP2.78
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine?
The IUPAC name of (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine (CID 100633667) is (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine.
What is the SMILES notation for (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine?
The canonical SMILES for (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine is FC(F)(F)Cn1nnnc1CN1CCCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine?
The InChIKey is RAFXXDFIDIJFEI-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22F3N5/c15-14(16,17)10-22-13(18-19-20-22)9-21-8-4-3-6-11-5-1-2-7-12(11)21/h11-12H,1-10H2/t11-,12+/m1/s1.
What are the key properties of (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine?
(5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine has a molecular weight of 317.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine is sourced from PubChem (CID 100633667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).