1,1,1-trifluoro-3-phenylselanylpropan-2-one

C9H7F3OSe — CID 155554066

IUPAC1,1,1-trifluoro-3-phenylselanylpropan-2-one
SMILESO=C(C[Se]c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3OSe/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySGTXRQWUZRGIMR-UHFFFAOYSA-N
MW267.11 g/mol
LogP1.57
Rot. Bonds3

About 1,1,1-trifluoro-3-phenylselanylpropan-2-one

1,1,1-trifluoro-3-phenylselanylpropan-2-one (PubChem CID 155554066) has the molecular formula C9H7F3OSe and a molecular weight of 267.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-phenylselanylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-phenylselanylpropan-2-one
PubChem CID155554066
Molecular FormulaC9H7F3OSe
Molecular Weight267.11 g/mol
Exact Mass267.96
IUPAC Name1,1,1-trifluoro-3-phenylselanylpropan-2-one
SMILESO=C(C[Se]c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3OSe/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySGTXRQWUZRGIMR-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1-trifluoro-3-phenylselanylpropan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-phenylselanylpropan-2-one (CID 155554066) is 1,1,1-trifluoro-3-phenylselanylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-phenylselanylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-phenylselanylpropan-2-one is O=C(C[Se]c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-phenylselanylpropan-2-one?
The InChIKey is SGTXRQWUZRGIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OSe/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1,1,1-trifluoro-3-phenylselanylpropan-2-one?
1,1,1-trifluoro-3-phenylselanylpropan-2-one has a molecular weight of 267.11 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-phenylselanylpropan-2-one is sourced from PubChem (CID 155554066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).