(E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol

C17H24BrF3O2Si — CID 177483049

IUPAC(E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OC/C(=C(\Br)C(O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24BrF3O2Si/c1-16(2,3)24(4,5)23-11-13(17(19,20)21)14(18)15(22)12-9-7-6-8-10-12/h6-10,15,22H,11H2,1-5H3/b14-13+
InChIKeyXVRSCODCZIUTAW-BUHFOSPRSA-N
MW425.36 g/mol
LogP5.95
Rot. Bonds5

About (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol

(E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol (PubChem CID 177483049) has the molecular formula C17H24BrF3O2Si and a molecular weight of 425.36 g/mol. Its IUPAC name is (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
PubChem CID177483049
Molecular FormulaC17H24BrF3O2Si
Molecular Weight425.36 g/mol
Exact Mass424.07
IUPAC Name(E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OC/C(=C(\Br)C(O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24BrF3O2Si/c1-16(2,3)24(4,5)23-11-13(17(19,20)21)14(18)15(22)12-9-7-6-8-10-12/h6-10,15,22H,11H2,1-5H3/b14-13+
InChIKeyXVRSCODCZIUTAW-BUHFOSPRSA-N
XLogP5.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutane-1,2-diol
CID 175760972
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
4-[tert-butyl(dimethyl)silyl]oxy-N-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-phenylaniline
CID 163216748
2-[tert-butyl(dimethyl)silyl]oxy-N,N-diphenylacetamide
CID 24809397
(1R,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentane-1,2,3-triol
CID 10853609
N-benzhydryl-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]hydroxylamine
CID 134925763
4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylbut-2-en-1-ol
CID 71416847
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-phenylhexa-2,4-diyn-1-ol
CID 135020528
2-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]ethanol
CID 59001710
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
CID 135000820
(1R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-methylidene-1-phenylhexan-1-ol
CID 10521719

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
The IUPAC name of (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol (CID 177483049) is (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol.
What is the SMILES notation for (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
The canonical SMILES for (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol is CC(C)(C)[Si](C)(C)OC/C(=C(\Br)C(O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
The InChIKey is XVRSCODCZIUTAW-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H24BrF3O2Si/c1-16(2,3)24(4,5)23-11-13(17(19,20)21)14(18)15(22)12-9-7-6-8-10-12/h6-10,15,22H,11H2,1-5H3/b14-13+.
What are the key properties of (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
(E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol has a molecular weight of 425.36 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4,4-trifluoro-1-phenylbut-2-en-1-ol is sourced from PubChem (CID 177483049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).