(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane

C17H28F2N4 — CID 100698493

IUPAC(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
SMILESFC(F)Cn1ncnc1CN1CCCCC[C@H]1C1CCCCC1
InChIInChI=1S/C17H28F2N4/c18-16(19)11-23-17(20-13-21-23)12-22-10-6-2-5-9-15(22)14-7-3-1-4-8-14/h13-16H,1-12H2/t15-/m0/s1
InChIKeyQOZAXFBWUFVYOX-HNNXBMFYSA-N
MW326.44 g/mol
LogP3.87
Rot. Bonds5

About (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane

(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 100698493) has the molecular formula C17H28F2N4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID100698493
Molecular FormulaC17H28F2N4
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
SMILESFC(F)Cn1ncnc1CN1CCCCC[C@H]1C1CCCCC1
InChIInChI=1S/C17H28F2N4/c18-16(19)11-23-17(20-13-21-23)12-22-10-6-2-5-9-15(22)14-7-3-1-4-8-14/h13-16H,1-12H2/t15-/m0/s1
InChIKeyQOZAXFBWUFVYOX-HNNXBMFYSA-N
XLogP3.87
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane with MolForge

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Related Compounds

N-{[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylpropan-2-amine
CID 72866390
N-ethyl-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 86803544
(1S)-1-cyclohexyl-N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
CID 100709430
(2S)-2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 124735460
4-Propan-2-yl-3-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935212
3-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole
CID 81935264
4-Cyclopropyl-3-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935305
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 86801077
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 91661409
cis-(1R,2S)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 99606384
trans-(1S,2S)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 99606386
trans-(1R,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 99606387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane (CID 100698493) is (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane is FC(F)Cn1ncnc1CN1CCCCC[C@H]1C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is QOZAXFBWUFVYOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28F2N4/c18-16(19)11-23-17(20-13-21-23)12-22-10-6-2-5-9-15(22)14-7-3-1-4-8-14/h13-16H,1-12H2/t15-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 326.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 100698493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).