4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile

C13H16F3NOSi — CID 91735452

IUPAC4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile
SMILESC[Si](C)(CCCC#N)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3NOSi/c1-19(2,6-4-3-5-17)18-9-10-7-12(15)13(16)8-11(10)14/h7-8H,3-4,6,9H2,1-2H3
InChIKeyPDBMKWQYIHNALD-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.13
Rot. Bonds6

About 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile

4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile (PubChem CID 91735452) has the molecular formula C13H16F3NOSi and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile.

Molecular Properties

Compound Name4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile
PubChem CID91735452
Molecular FormulaC13H16F3NOSi
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile
SMILESC[Si](C)(CCCC#N)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3NOSi/c1-19(2,6-4-3-5-17)18-9-10-7-12(15)13(16)8-11(10)14/h7-8H,3-4,6,9H2,1-2H3
InChIKeyPDBMKWQYIHNALD-UHFFFAOYSA-N
XLogP4.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(2,3,4,5,6-pentafluorophenyl)-[(2,4,5-trifluorophenyl)methoxy]silane
CID 91719186
4-[(3,4-dichlorophenoxy)-dimethylsilyl]butanenitrile
CID 532667
4-(2-fluoro-4-methylphenyl)butanenitrile
CID 83925764
triethoxy-[3-(2,4,5-trifluorophenyl)propyl]silane
CID 90170821
tri(propan-2-yloxy)-[3-(2,4,5-trifluorophenyl)propyl]silane
CID 90171416
4-(3-cyanopropyl-methoxy-methylsilyl)butanenitrile
CID 170685707
tripropoxy-[3-(2,4,5-trifluorophenyl)propyl]silane
CID 90170924
4-[dichloro(methyl)silyl]butanenitrile
CID 14479
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile
CID 155654740
acetonitrile;1,2,4,5-tetrafluorobenzene
CID 155234627
4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile
CID 59305367
3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile?
The IUPAC name of 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile (CID 91735452) is 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile.
What is the SMILES notation for 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile?
The canonical SMILES for 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile is C[Si](C)(CCCC#N)OCc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile?
The InChIKey is PDBMKWQYIHNALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOSi/c1-19(2,6-4-3-5-17)18-9-10-7-12(15)13(16)8-11(10)14/h7-8H,3-4,6,9H2,1-2H3.
What are the key properties of 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile?
4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile has a molecular weight of 287.36 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile is sourced from PubChem (CID 91735452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).