1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid

C21H25F3N2O4S — CID 172762827

IUPAC1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)COC1CN(c2ccc(C3CNC3)cc2)C1
InChIInChI=1S/C14H17F3N2O.C7H8O3S/c15-14(16,17)9-20-13-7-19(8-13)12-3-1-10(2-4-12)11-5-18-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,11,13,18H,5-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyLXMKRVLMOWBVMH-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid

1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid (PubChem CID 172762827) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid
PubChem CID172762827
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)COC1CN(c2ccc(C3CNC3)cc2)C1
InChIInChI=1S/C14H17F3N2O.C7H8O3S/c15-14(16,17)9-20-13-7-19(8-13)12-3-1-10(2-4-12)11-5-18-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,11,13,18H,5-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyLXMKRVLMOWBVMH-UHFFFAOYSA-N
XLogP3.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid (CID 172762827) is 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)COC1CN(c2ccc(C3CNC3)cc2)C1.
What is the InChIKey of 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid?
The InChIKey is LXMKRVLMOWBVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.C7H8O3S/c15-14(16,17)9-20-13-7-19(8-13)12-3-1-10(2-4-12)11-5-18-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,11,13,18H,5-9H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid?
1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid has a molecular weight of 458.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172762827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).