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 119039656

IUPAC1-[[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)Cn1nnnc1CN1CCCCC2CCCCC21
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
InChIKeyRAFXXDFIDIJFEI-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.78
Rot. Bonds3

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

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 119039656) has the molecular formula C14H22F3N5 and a molecular weight of 317.36 g/mol. Its IUPAC name is 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 Name1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine
PubChem CID119039656
Molecular FormulaC14H22F3N5
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Name1-[[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)Cn1nnnc1CN1CCCCC2CCCCC21
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
InChIKeyRAFXXDFIDIJFEI-UHFFFAOYSA-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 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

Related Compounds

N,4-dimethyl-N-[(1-propan-2-yltetrazol-5-yl)methyl]cyclohexan-1-amine
CID 100666541
(2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 99831957
(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 99831958
(2R)-2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 100633502
(2S)-2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 100633514
(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
(5aS,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 100633678
2-Cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 119039654
2-(2-Methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 119039655
4-Methyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-1,4-diazaspiro[5.5]undecane
CID 121534503
1-cyclohexyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]ethanamine
CID 121590712
(1S)-1-cyclohexyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]ethanamine
CID 124286511

Frequently Asked Questions

What is the IUPAC name of 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 1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine (CID 119039656) is 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 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 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)Cn1nnnc1CN1CCCCC2CCCCC21.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine?
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 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 119039656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).