1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol

C10H10ClF3N2O3S — CID 138014063

IUPAC1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol
SMILESO=S(=O)(Cc1ccc(Cl)nc1)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C10H10ClF3N2O3S/c11-8-2-1-7(3-15-8)4-20(18,19)16-5-9(17,6-16)10(12,13)14/h1-3,17H,4-6H2
InChIKeyJVCYONVGKKXUCE-UHFFFAOYSA-N
MW330.72 g/mol
LogP1.17
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol

1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol (PubChem CID 138014063) has the molecular formula C10H10ClF3N2O3S and a molecular weight of 330.72 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol
PubChem CID138014063
Molecular FormulaC10H10ClF3N2O3S
Molecular Weight330.72 g/mol
Exact Mass330.01
IUPAC Name1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol
SMILESO=S(=O)(Cc1ccc(Cl)nc1)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C10H10ClF3N2O3S/c11-8-2-1-7(3-15-8)4-20(18,19)16-5-9(17,6-16)10(12,13)14/h1-3,17H,4-6H2
InChIKeyJVCYONVGKKXUCE-UHFFFAOYSA-N
XLogP1.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol (CID 138014063) is 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol is O=S(=O)(Cc1ccc(Cl)nc1)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol?
The InChIKey is JVCYONVGKKXUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O3S/c11-8-2-1-7(3-15-8)4-20(18,19)16-5-9(17,6-16)10(12,13)14/h1-3,17H,4-6H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol?
1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 330.72 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 138014063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).