1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane

C13H17F3N2 — CID 171690146

IUPAC1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane
SMILESFC(F)(F)c1ncccc1CN1CCCCCC1
InChIInChI=1S/C13H17F3N2/c14-13(15,16)12-11(6-5-7-17-12)10-18-8-3-1-2-4-9-18/h5-7H,1-4,8-10H2
InChIKeyYMSCLEOAUUVOPR-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.48
Rot. Bonds2

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

1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane (PubChem CID 171690146) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane
PubChem CID171690146
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane
SMILESFC(F)(F)c1ncccc1CN1CCCCCC1
InChIInChI=1S/C13H17F3N2/c14-13(15,16)12-11(6-5-7-17-12)10-18-8-3-1-2-4-9-18/h5-7H,1-4,8-10H2
InChIKeyYMSCLEOAUUVOPR-UHFFFAOYSA-N
XLogP3.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 171690633
1-(2-fluorophenyl)-4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 171690442
5-chloro-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171337721
3-[(2-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)pyridine
CID 171690143
2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171690471
4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 171337724
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
2-methyl-3-(pyrrolidin-1-ylmethyl)pyridine
CID 130158747
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 171700962
3-propyl-2-(trifluoromethyl)pyridine
CID 19881646
4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171337761

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane?
The IUPAC name of 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane (CID 171690146) is 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane.
What is the SMILES notation for 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane?
The canonical SMILES for 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane is FC(F)(F)c1ncccc1CN1CCCCCC1.
What is the InChIKey of 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane?
The InChIKey is YMSCLEOAUUVOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c14-13(15,16)12-11(6-5-7-17-12)10-18-8-3-1-2-4-9-18/h5-7H,1-4,8-10H2.
What are the key properties of 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane?
1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane has a molecular weight of 258.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane is sourced from PubChem (CID 171690146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).