3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid

C13H12ClF6NO2S — CID 146380518

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc(SCC2CNC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NS.C2HF3O2/c12-9-3-8(11(13,14)15)1-2-10(9)17-6-7-4-16-5-7;3-2(4,5)1(6)7/h1-3,7,16H,4-6H2;(H,6,7)
InChIKeyKXJLWYSONZYEDS-UHFFFAOYSA-N
MW395.75 g/mol
LogP4.30
Rot. Bonds3

About 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid

3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 146380518) has the molecular formula C13H12ClF6NO2S and a molecular weight of 395.75 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid
PubChem CID146380518
Molecular FormulaC13H12ClF6NO2S
Molecular Weight395.75 g/mol
Exact Mass395.02
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc(SCC2CNC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NS.C2HF3O2/c12-9-3-8(11(13,14)15)1-2-10(9)17-6-7-4-16-5-7;3-2(4,5)1(6)7/h1-3,7,16H,4-6H2;(H,6,7)
InChIKeyKXJLWYSONZYEDS-UHFFFAOYSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid (CID 146380518) is 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc(SCC2CNC2)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is KXJLWYSONZYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NS.C2HF3O2/c12-9-3-8(11(13,14)15)1-2-10(9)17-6-7-4-16-5-7;3-2(4,5)1(6)7/h1-3,7,16H,4-6H2;(H,6,7).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid?
3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 395.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146380518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).