(2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate

C12H9F7O2Se — CID 10340731

IUPAC(2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate
SMILESCC(=O)OC([Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F7O2Se/c1-7(20)21-9(22-8-5-3-2-4-6-8)10(13,14)11(15,16)12(17,18)19/h2-6,9H,1H3
InChIKeyXYTAXUINAWQKMI-UHFFFAOYSA-N
MW397.15 g/mol
LogP2.74
Rot. Bonds5

About (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate

(2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate (PubChem CID 10340731) has the molecular formula C12H9F7O2Se and a molecular weight of 397.15 g/mol. Its IUPAC name is (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate.

Molecular Properties

Compound Name(2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate
PubChem CID10340731
Molecular FormulaC12H9F7O2Se
Molecular Weight397.15 g/mol
Exact Mass397.97
IUPAC Name(2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate
SMILESCC(=O)OC([Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F7O2Se/c1-7(20)21-9(22-8-5-3-2-4-6-8)10(13,14)11(15,16)12(17,18)19/h2-6,9H,1H3
InChIKeyXYTAXUINAWQKMI-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid, fluoro(phenylseleno)-, ethyl ester
CID 11184547
Benzeneselenyl trifluoroacetate
CID 4186627
Ethyl 2,2-difluoro-2-(phenylselanyl)acetate
CID 11471472
Methyl 2-phenylselanylpropanoate
CID 5323788
Acetic acid, (phenylseleno)-, ethyl ester
CID 11042932
(2,2,3,3,3-Pentafluoro-1-phenylselanylpropyl) acetate
CID 10383030
(2,2,2-Trifluoro-1-phenylselanylethyl) acetate
CID 10424685
[(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene
CID 10503475
[(E)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]selanylbenzene
CID 10596828
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene
CID 10617475
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]selanylbenzene
CID 10851368
Phenylseleninyl 2,2,2-trifluoroacetate
CID 15145659

Frequently Asked Questions

What is the IUPAC name of (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate?
The IUPAC name of (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate (CID 10340731) is (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate.
What is the SMILES notation for (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate?
The canonical SMILES for (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate is CC(=O)OC([Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate?
The InChIKey is XYTAXUINAWQKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2Se/c1-7(20)21-9(22-8-5-3-2-4-6-8)10(13,14)11(15,16)12(17,18)19/h2-6,9H,1H3.
What are the key properties of (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate?
(2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate has a molecular weight of 397.15 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4,4,4-heptafluoro-1-phenylselanylbutyl) acetate is sourced from PubChem (CID 10340731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).