[2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one

C14H18Br3F12NO4Si — CID 157499736

IUPAC[2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one
SMILESC[Si](C)(C)OC(CBr)(C(F)(F)F)C(F)(F)F.NC(=O)C(O)(CBr)C(F)(F)F.O=C(CBr)C(F)(F)F
InChIInChI=1S/C7H11BrF6OSi.C4H5BrF3NO2.C3H2BrF3O/c1-16(2,3)15-5(4-8,6(9,10)11)7(12,13)14;5-1-3(11,2(9)10)4(6,7)8;4-1-2(8)3(5,6)7/h4H2,1-3H3;11H,1H2,(H2,9,10);1H2
InChIKeyBYGOKNDSNMNXOJ-UHFFFAOYSA-N
MW760.07 g/mol
LogP5.77
Rot. Bonds6

About [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one

[2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one (PubChem CID 157499736) has the molecular formula C14H18Br3F12NO4Si and a molecular weight of 760.07 g/mol. Its IUPAC name is [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name[2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one
PubChem CID157499736
Molecular FormulaC14H18Br3F12NO4Si
Molecular Weight760.07 g/mol
Exact Mass756.84
IUPAC Name[2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one
SMILESC[Si](C)(C)OC(CBr)(C(F)(F)F)C(F)(F)F.NC(=O)C(O)(CBr)C(F)(F)F.O=C(CBr)C(F)(F)F
InChIInChI=1S/C7H11BrF6OSi.C4H5BrF3NO2.C3H2BrF3O/c1-16(2,3)15-5(4-8,6(9,10)11)7(12,13)14;5-1-3(11,2(9)10)4(6,7)8;4-1-2(8)3(5,6)7/h4H2,1-3H3;11H,1H2,(H2,9,10);1H2
InChIKeyBYGOKNDSNMNXOJ-UHFFFAOYSA-N
XLogP5.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.07
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide
CID 90424362
bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride
CID 158969435
(2R)-3-bromo-2-hydroxy-2-methylpropanamide
CID 88906751
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
2-methyl-2-trimethylsilyloxypropanediamide
CID 141227635
2-ethoxy-2,3,3,3-tetrafluoropropanamide
CID 2802176
2,2-dihydroxybutanamide
CID 22465138
3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
CID 156761988
4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
CID 164746941
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
diethyl 2,3-dimethyl-2,3-bis(trimethylsilyloxy)butanedioate
CID 139989242

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one?
The IUPAC name of [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one (CID 157499736) is [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one?
The canonical SMILES for [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one is C[Si](C)(C)OC(CBr)(C(F)(F)F)C(F)(F)F.NC(=O)C(O)(CBr)C(F)(F)F.O=C(CBr)C(F)(F)F.
What is the InChIKey of [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one?
The InChIKey is BYGOKNDSNMNXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF6OSi.C4H5BrF3NO2.C3H2BrF3O/c1-16(2,3)15-5(4-8,6(9,10)11)7(12,13)14;5-1-3(11,2(9)10)4(6,7)8;4-1-2(8)3(5,6)7/h4H2,1-3H3;11H,1H2,(H2,9,10);1H2.
What are the key properties of [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one?
[2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one has a molecular weight of 760.07 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 157499736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).