4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile

C18H15F2NOSe — CID 11703566

IUPAC4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile
SMILESC=CCOC(c1ccc(C#N)cc1)C(F)(F)[Se]c1ccccc1
InChIInChI=1S/C18H15F2NOSe/c1-2-12-22-17(15-10-8-14(13-21)9-11-15)18(19,20)23-16-6-4-3-5-7-16/h2-11,17H,1,12H2
InChIKeyLAEJBXXFMVXZSG-UHFFFAOYSA-N
MW378.28 g/mol
LogP3.42
Rot. Bonds7

About 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile

4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile (PubChem CID 11703566) has the molecular formula C18H15F2NOSe and a molecular weight of 378.28 g/mol. Its IUPAC name is 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile
PubChem CID11703566
Molecular FormulaC18H15F2NOSe
Molecular Weight378.28 g/mol
Exact Mass379.03
IUPAC Name4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile
SMILESC=CCOC(c1ccc(C#N)cc1)C(F)(F)[Se]c1ccccc1
InChIInChI=1S/C18H15F2NOSe/c1-2-12-22-17(15-10-8-14(13-21)9-11-15)18(19,20)23-16-6-4-3-5-7-16/h2-11,17H,1,12H2
InChIKeyLAEJBXXFMVXZSG-UHFFFAOYSA-N
XLogP3.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
4-(Oxiran-2-yl)benzonitrile
CID 40494
4-Methyl-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97975
4-Methoxy-4-(4-methylphenyl)butanenitrile
CID 97993
gamma-Ethoxy-4-methylbenzenebutanenitrile
CID 97969
[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate
CID 11436462
2-Phenyl-3-[4-(trifluoromethyl)phenyl]oxirane
CID 72815261
4-(3,3-Difluoro-4-methyloxolan-2-yl)benzonitrile
CID 73069149
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran
CID 102347264
3beta-[(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-1-cyclopentene-1-carbonitrile
CID 52912665
1-(Methoxy(phenyl)methyl)-4-(trifluoromethyl)benzene
CID 90813207
1-Fluoro-4-(methoxy(4-(trifluoromethyl)phenyl)methyl)benzene
CID 91213757

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile?
The IUPAC name of 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile (CID 11703566) is 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile.
What is the SMILES notation for 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile?
The canonical SMILES for 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile is C=CCOC(c1ccc(C#N)cc1)C(F)(F)[Se]c1ccccc1.
What is the InChIKey of 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile?
The InChIKey is LAEJBXXFMVXZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NOSe/c1-2-12-22-17(15-10-8-14(13-21)9-11-15)18(19,20)23-16-6-4-3-5-7-16/h2-11,17H,1,12H2.
What are the key properties of 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile?
4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile has a molecular weight of 378.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile is sourced from PubChem (CID 11703566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).