4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile

C14H12F7NO2Se — CID 10928281

IUPAC4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile
SMILESCOC(OC)(C(C#N)[Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F7NO2Se/c1-23-11(24-2,12(15,16)13(17,18)14(19,20)21)10(8-22)25-9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyIJGYNTLTEXDPMX-UHFFFAOYSA-N
MW438.20 g/mol
LogP3.15
Rot. Bonds7

About 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile

4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile (PubChem CID 10928281) has the molecular formula C14H12F7NO2Se and a molecular weight of 438.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile
PubChem CID10928281
Molecular FormulaC14H12F7NO2Se
Molecular Weight438.20 g/mol
Exact Mass438.99
IUPAC Name4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile
SMILESCOC(OC)(C(C#N)[Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F7NO2Se/c1-23-11(24-2,12(15,16)13(17,18)14(19,20)21)10(8-22)25-9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyIJGYNTLTEXDPMX-UHFFFAOYSA-N
XLogP3.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-phenylselanylpropanenitrile
CID 13448737
methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
CID 15262419
[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90903060
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene
CID 87933079
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
2-(4-fluorophenyl)selanyl-2-phenylacetonitrile
CID 11666436
(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol
CID 15416142
(1,2,2,3,3,4,4,4-octafluoro-1-phenylbutyl)benzene
CID 139761767
2-(1-phenylselanylhexan-2-yl)propanedinitrile
CID 134841956
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
methyl 2-phenylselanylpropanoate
CID 5323788

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile (CID 10928281) is 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile is COC(OC)(C(C#N)[Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile?
The InChIKey is IJGYNTLTEXDPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F7NO2Se/c1-23-11(24-2,12(15,16)13(17,18)14(19,20)21)10(8-22)25-9-6-4-3-5-7-9/h3-7,10H,1-2H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile?
4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile has a molecular weight of 438.20 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-3,3-dimethoxy-2-phenylselanylhexanenitrile is sourced from PubChem (CID 10928281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).