2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane

C16H26F3N5 — CID 119039654

IUPAC2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
SMILESFC(F)(F)Cn1nnnc1CN1CCCCCC1C1CCCCC1
InChIInChI=1S/C16H26F3N5/c17-16(18,19)12-24-15(20-21-22-24)11-23-10-6-2-5-9-14(23)13-7-3-1-4-8-13/h13-14H,1-12H2
InChIKeyKHSCVFDAWZPECZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.56
Rot. Bonds4

About 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane

2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane (PubChem CID 119039654) has the molecular formula C16H26F3N5 and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
PubChem CID119039654
Molecular FormulaC16H26F3N5
Molecular Weight345.41 g/mol
Exact Mass345.21
IUPAC Name2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
SMILESFC(F)(F)Cn1nnnc1CN1CCCCCC1C1CCCCC1
InChIInChI=1S/C16H26F3N5/c17-16(18,19)12-24-15(20-21-22-24)11-23-10-6-2-5-9-14(23)13-7-3-1-4-8-13/h13-14H,1-12H2
InChIKeyKHSCVFDAWZPECZ-UHFFFAOYSA-N
XLogP3.56
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-N-[(1-propan-2-yltetrazol-5-yl)methyl]cyclohexan-1-amine
CID 100666541
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
(2S)-2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 124735460
(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
(2R)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 100698483
(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 100698493
2-(2-Methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 119039655

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane (CID 119039654) is 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane is FC(F)(F)Cn1nnnc1CN1CCCCCC1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is KHSCVFDAWZPECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5/c17-16(18,19)12-24-15(20-21-22-24)11-23-10-6-2-5-9-14(23)13-7-3-1-4-8-13/h13-14H,1-12H2.
What are the key properties of 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane has a molecular weight of 345.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 119039654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).