3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid

C13H14F3NO2S — CID 68523062

IUPAC3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CCSc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-2-1-3-11(6-10)20-5-4-9-7-17(8-9)12(18)19/h1-3,6,9H,4-5,7-8H2,(H,18,19)
InChIKeyUBEZXLSHGOPLJP-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.80
Rot. Bonds4

About 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid

3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid (PubChem CID 68523062) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid
PubChem CID68523062
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CCSc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-2-1-3-11(6-10)20-5-4-9-7-17(8-9)12(18)19/h1-3,6,9H,4-5,7-8H2,(H,18,19)
InChIKeyUBEZXLSHGOPLJP-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)azetidine-1-carboxylate
CID 59447173
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)azetidine-1-carboxylate
CID 59447287
3-[(2,4-Difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid
CID 66912343
3-[(2,4-Difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid
CID 66912532
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
CID 67054668
Methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054670
4-[3-(Trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
CID 67054678
Tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054740
Tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid
CID 67054743
[3-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid
CID 67054749
[3-[3-(Trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid
CID 67054772

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid (CID 68523062) is 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid is O=C(O)N1CC(CCSc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid?
The InChIKey is UBEZXLSHGOPLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)10-2-1-3-11(6-10)20-5-4-9-7-17(8-9)12(18)19/h1-3,6,9H,4-5,7-8H2,(H,18,19).
What are the key properties of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid?
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 68523062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).