3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid

C12H11F4NO3S — CID 146380555

IUPAC3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC([S@@](=O)Cc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C12H11F4NO3S/c13-10-3-1-2-9(12(14,15)16)8(10)6-21(20)7-4-17(5-7)11(18)19/h1-3,7H,4-6H2,(H,18,19)/t21-/m0/s1
InChIKeyFWBSBURWRGFFLP-NRFANRHFSA-N
MW325.28 g/mol
LogP2.46
Rot. Bonds3

About 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid

3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid (PubChem CID 146380555) has the molecular formula C12H11F4NO3S and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid
PubChem CID146380555
Molecular FormulaC12H11F4NO3S
Molecular Weight325.28 g/mol
Exact Mass325.04
IUPAC Name3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC([S@@](=O)Cc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C12H11F4NO3S/c13-10-3-1-2-9(12(14,15)16)8(10)6-21(20)7-4-17(5-7)11(18)19/h1-3,7H,4-6H2,(H,18,19)/t21-/m0/s1
InChIKeyFWBSBURWRGFFLP-NRFANRHFSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 150109751
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 53403533
2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate
CID 157266168
tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 175763360
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]azetidine
CID 122238602
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-methylurea
CID 155260598
6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 141157027
S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667718
7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione
CID 22387504
1-fluoro-2-(methoxymethyl)-3-(trifluoromethyl)benzene
CID 91726979
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]piperazine
CID 66842407
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]formamide
CID 143764399

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid (CID 146380555) is 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid is O=C(O)N1CC([S@@](=O)Cc2c(F)cccc2C(F)(F)F)C1.
What is the InChIKey of 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid?
The InChIKey is FWBSBURWRGFFLP-NRFANRHFSA-N. The full InChI is InChI=1S/C12H11F4NO3S/c13-10-3-1-2-9(12(14,15)16)8(10)6-21(20)7-4-17(5-7)11(18)19/h1-3,7H,4-6H2,(H,18,19)/t21-/m0/s1.
What are the key properties of 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid?
3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 146380555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).