2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid

C13H12F3NO3S — CID 64605987

IUPAC2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccccc2SC(F)(F)F)C1
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)21-10-4-2-1-3-9(10)12(20)17-6-8(7-17)5-11(18)19/h1-4,8H,5-7H2,(H,18,19)
InChIKeyMUEKPRAFJRJJOY-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.85
Rot. Bonds4

About 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid

2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid (PubChem CID 64605987) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid
PubChem CID64605987
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccccc2SC(F)(F)F)C1
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)21-10-4-2-1-3-9(10)12(20)17-6-8(7-17)5-11(18)19/h1-4,8H,5-7H2,(H,18,19)
InChIKeyMUEKPRAFJRJJOY-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64603312
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 115966194
N-cyclopropyl-2-[4-[2-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]acetamide
CID 39465986
2-[1-(1-hydroxynaphthalene-2-carbonyl)azetidin-3-yl]acetic acid
CID 64604771
(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78920221
2-[1-[3-(2-fluorophenyl)sulfanylpropanoyl]azetidin-3-yl]acetic acid
CID 64605784
2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone
CID 170860575
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 32540990
2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid (CID 64605987) is 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2ccccc2SC(F)(F)F)C1.
What is the InChIKey of 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid?
The InChIKey is MUEKPRAFJRJJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-13(15,16)21-10-4-2-1-3-9(10)12(20)17-6-8(7-17)5-11(18)19/h1-4,8H,5-7H2,(H,18,19).
What are the key properties of 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid?
2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid has a molecular weight of 319.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).