3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane

C14H19F3N2S — CID 133311270

IUPAC3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane
SMILESCCSC1CCCCN(c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H19F3N2S/c1-2-20-11-6-3-4-9-19(10-11)13-8-5-7-12(18-13)14(15,16)17/h5,7-8,11H,2-4,6,9-10H2,1H3
InChIKeyKUCGURBEEMVHCY-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.21
Rot. Bonds3

About 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane

3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane (PubChem CID 133311270) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane
PubChem CID133311270
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane
SMILESCCSC1CCCCN(c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H19F3N2S/c1-2-20-11-6-3-4-9-19(10-11)13-8-5-7-12(18-13)14(15,16)17/h5,7-8,11H,2-4,6,9-10H2,1H3
InChIKeyKUCGURBEEMVHCY-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromopiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 80672529
methyl 1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 115538400
1-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 112627873
3-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 62478925
3-piperidin-1-yl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 166601439
2-[4-(1-chloroethyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine
CID 106838452
5-methyl-3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 138040945
methyl 2-methyl-2-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanoate
CID 133444594
(3R,4R)-1-[[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4-diol
CID 166834244
morpholin-4-yl-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 155975820
(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 124590786
N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide
CID 147857261

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane?
The IUPAC name of 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane (CID 133311270) is 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane.
What is the SMILES notation for 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane?
The canonical SMILES for 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane is CCSC1CCCCN(c2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane?
The InChIKey is KUCGURBEEMVHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c1-2-20-11-6-3-4-9-19(10-11)13-8-5-7-12(18-13)14(15,16)17/h5,7-8,11H,2-4,6,9-10H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane?
3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane has a molecular weight of 304.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane is sourced from PubChem (CID 133311270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).