methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate

C14H20F2O2Si — CID 122229851

IUPACmethyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
SMILESCOC(=O)CC(c1ccccc1)C(F)(F)[Si](C)(C)C
InChIInChI=1S/C14H20F2O2Si/c1-18-13(17)10-12(11-8-6-5-7-9-11)14(15,16)19(2,3)4/h5-9,12H,10H2,1-4H3
InChIKeyBWNCLSMHAWMNMJ-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.85
Rot. Bonds5

About methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate

methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate (PubChem CID 122229851) has the molecular formula C14H20F2O2Si and a molecular weight of 286.39 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
PubChem CID122229851
Molecular FormulaC14H20F2O2Si
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Namemethyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
SMILESCOC(=O)CC(c1ccccc1)C(F)(F)[Si](C)(C)C
InChIInChI=1S/C14H20F2O2Si/c1-18-13(17)10-12(11-8-6-5-7-9-11)14(15,16)19(2,3)4/h5-9,12H,10H2,1-4H3
InChIKeyBWNCLSMHAWMNMJ-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
CID 71018559
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
CID 76752029
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
methyl 3-[hydroxy(diphenyl)silyl]-3-phenylpropanoate
CID 10498884
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate?
The IUPAC name of methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate (CID 122229851) is methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate.
What is the SMILES notation for methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate?
The canonical SMILES for methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate is COC(=O)CC(c1ccccc1)C(F)(F)[Si](C)(C)C.
What is the InChIKey of methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate?
The InChIKey is BWNCLSMHAWMNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2Si/c1-18-13(17)10-12(11-8-6-5-7-9-11)14(15,16)19(2,3)4/h5-9,12H,10H2,1-4H3.
What are the key properties of methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate?
methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate has a molecular weight of 286.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate is sourced from PubChem (CID 122229851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).