2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one

C14H8F3NOSe — CID 3067590

IUPAC2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8F3NOSe/c15-14(16,17)9-5-7-10(8-6-9)18-13(19)11-3-1-2-4-12(11)20-18/h1-8H
InChIKeyCSPJPLIQFUNNNU-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.07
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one

2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one (PubChem CID 3067590) has the molecular formula C14H8F3NOSe and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one
PubChem CID3067590
Molecular FormulaC14H8F3NOSe
Molecular Weight342.18 g/mol
Exact Mass342.97
IUPAC Name2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8F3NOSe/c15-14(16,17)9-5-7-10(8-6-9)18-13(19)11-3-1-2-4-12(11)20-18/h1-8H
InChIKeyCSPJPLIQFUNNNU-UHFFFAOYSA-N
XLogP3.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one (CID 3067590) is 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one?
The InChIKey is CSPJPLIQFUNNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NOSe/c15-14(16,17)9-5-7-10(8-6-9)18-13(19)11-3-1-2-4-12(11)20-18/h1-8H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one?
2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one has a molecular weight of 342.18 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 3067590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).