tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole

C25H40ClFN2O3Si — CID 161210027

IUPACtert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole
SMILESCC(C)(C)[Si](C)(C)Cl.CCc1ccc(O)cc1.OCc1ccc(O)cc1.[2H]CF.c1c[nH]cn1
InChIInChI=1S/C8H10O.C7H8O2.C6H15ClSi.C3H4N2.CH3F/c1-2-7-3-5-8(9)6-4-7;8-5-6-1-3-7(9)4-2-6;1-6(2,3)8(4,5)7;1-2-5-3-4-1;1-2/h3-6,9H,2H2,1H3;1-4,8-9H,5H2;1-5H3;1-3H,(H,4,5);1H3/i;;;;1D
InChIKeyUWCOYECKWKXKPX-KBJZJHATSA-N
MW500.15 g/mol
LogP7.06
Rot. Bonds2

About tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole

tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole (PubChem CID 161210027) has the molecular formula C25H40ClFN2O3Si and a molecular weight of 500.15 g/mol. Its IUPAC name is tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole.

Molecular Properties

Compound Nametert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole
PubChem CID161210027
Molecular FormulaC25H40ClFN2O3Si
Molecular Weight500.15 g/mol
Exact Mass499.25
IUPAC Nametert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole
SMILESCC(C)(C)[Si](C)(C)Cl.CCc1ccc(O)cc1.OCc1ccc(O)cc1.[2H]CF.c1c[nH]cn1
InChIInChI=1S/C8H10O.C7H8O2.C6H15ClSi.C3H4N2.CH3F/c1-2-7-3-5-8(9)6-4-7;8-5-6-1-3-7(9)4-2-6;1-6(2,3)8(4,5)7;1-2-5-3-4-1;1-2/h3-6,9H,2H2,1H3;1-4,8-9H,5H2;1-5H3;1-3H,(H,4,5);1H3/i;;;;1D
InChIKeyUWCOYECKWKXKPX-KBJZJHATSA-N
XLogP7.06
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.15
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole?
The IUPAC name of tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole (CID 161210027) is tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole.
What is the SMILES notation for tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole?
The canonical SMILES for tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole is CC(C)(C)[Si](C)(C)Cl.CCc1ccc(O)cc1.OCc1ccc(O)cc1.[2H]CF.c1c[nH]cn1.
What is the InChIKey of tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole?
The InChIKey is UWCOYECKWKXKPX-KBJZJHATSA-N. The full InChI is InChI=1S/C8H10O.C7H8O2.C6H15ClSi.C3H4N2.CH3F/c1-2-7-3-5-8(9)6-4-7;8-5-6-1-3-7(9)4-2-6;1-6(2,3)8(4,5)7;1-2-5-3-4-1;1-2/h3-6,9H,2H2,1H3;1-4,8-9H,5H2;1-5H3;1-3H,(H,4,5);1H3/i;;;;1D.
What are the key properties of tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole?
tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole has a molecular weight of 500.15 g/mol, XLogP of 7.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-chloro-dimethylsilane;deuterio(fluoro)methane;4-ethylphenol;4-(hydroxymethyl)phenol;1H-imidazole is sourced from PubChem (CID 161210027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).