3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid

C19H21F4NO3S — CID 146380728

IUPAC3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1cccc(C(F)(F)F)c1CCC1CNC1
InChIInChI=1S/C12H13F4N.C7H8O3S/c13-11-3-1-2-10(12(14,15)16)9(11)5-4-8-6-17-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,8,17H,4-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyRYCXZNDGGLDAED-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.24
Rot. Bonds4

About 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid

3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid (PubChem CID 146380728) has the molecular formula C19H21F4NO3S and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid
PubChem CID146380728
Molecular FormulaC19H21F4NO3S
Molecular Weight419.44 g/mol
Exact Mass419.12
IUPAC Name3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1cccc(C(F)(F)F)c1CCC1CNC1
InChIInChI=1S/C12H13F4N.C7H8O3S/c13-11-3-1-2-10(12(14,15)16)9(11)5-4-8-6-17-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,8,17H,4-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyRYCXZNDGGLDAED-UHFFFAOYSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 150109751
4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine
CID 139510506
4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine
CID 130475856
3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid
CID 139510251
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]azetidine
CID 122238602
5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
CID 174242581
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 53403533
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
CID 139510179

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid (CID 146380728) is 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Fc1cccc(C(F)(F)F)c1CCC1CNC1.
What is the InChIKey of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid?
The InChIKey is RYCXZNDGGLDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N.C7H8O3S/c13-11-3-1-2-10(12(14,15)16)9(11)5-4-8-6-17-7-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,8,17H,4-7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid?
3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid has a molecular weight of 419.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 146380728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).