4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane

C14H18F3NS — CID 115070242

IUPAC4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
SMILESFC(F)(F)c1cccc(CSC2CCCNCC2)c1
InChIInChI=1S/C14H18F3NS/c15-14(16,17)12-4-1-3-11(9-12)10-19-13-5-2-7-18-8-6-13/h1,3-4,9,13,18H,2,5-8,10H2
InChIKeyUIDPVGPEAJZBEJ-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.08
Rot. Bonds3

About 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane

4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane (PubChem CID 115070242) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
PubChem CID115070242
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
SMILESFC(F)(F)c1cccc(CSC2CCCNCC2)c1
InChIInChI=1S/C14H18F3NS/c15-14(16,17)12-4-1-3-11(9-12)10-19-13-5-2-7-18-8-6-13/h1,3-4,9,13,18H,2,5-8,10H2
InChIKeyUIDPVGPEAJZBEJ-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane
CID 115070257
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]piperidine
CID 20613879
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070999
3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one
CID 121493737
3-[(3-methylphenyl)methylsulfanyl]piperidine
CID 62766415
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 63642278
3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 66289904
3-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 116996854
[1-cyclopentylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]hydrazine
CID 105227477
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
N-methyl-1-piperidin-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;hydrochloride
CID 119930674
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane (CID 115070242) is 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane is FC(F)(F)c1cccc(CSC2CCCNCC2)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
The InChIKey is UIDPVGPEAJZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c15-14(16,17)12-4-1-3-11(9-12)10-19-13-5-2-7-18-8-6-13/h1,3-4,9,13,18H,2,5-8,10H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane has a molecular weight of 289.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane is sourced from PubChem (CID 115070242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).