3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine

C12H14F3NS — CID 66289904

IUPAC3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
SMILESFC(F)(F)c1cccc(CSCC2CNC2)c1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)11-3-1-2-9(4-11)7-17-8-10-5-16-6-10/h1-4,10,16H,5-8H2
InChIKeyQKDCUCIMXFQHFF-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.16
Rot. Bonds4

About 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine

3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine (PubChem CID 66289904) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
PubChem CID66289904
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
SMILESFC(F)(F)c1cccc(CSCC2CNC2)c1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)11-3-1-2-9(4-11)7-17-8-10-5-16-6-10/h1-4,10,16H,5-8H2
InChIKeyQKDCUCIMXFQHFF-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070999
3-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 116996854
1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235419
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
CID 115070242
(3aS,6aR)-5-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 135388155
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
1-(azetidin-3-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 66202708
2-(azetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 116582339
1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235427
3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one
CID 121493737
N-methyl-1-piperidin-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;hydrochloride
CID 119930674
(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665429

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine (CID 66289904) is 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine is FC(F)(F)c1cccc(CSCC2CNC2)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine?
The InChIKey is QKDCUCIMXFQHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-12(14,15)11-3-1-2-9(4-11)7-17-8-10-5-16-6-10/h1-4,10,16H,5-8H2.
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine?
3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine has a molecular weight of 261.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine is sourced from PubChem (CID 66289904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).