1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol

C19H20ClF13OSi — CID 101091343

IUPAC1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol
SMILESCC(C)(C)[Si](C)(C)C(O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H20ClF13OSi/c1-12(2,3)35(4,5)13(34,10-6-8-11(20)9-7-10)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)33/h6-9,34H,1-5H3
InChIKeyHMLDIPBXIVBPAA-UHFFFAOYSA-N
MW574.88 g/mol
LogP8.31
Rot. Bonds7

About 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol

1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol (PubChem CID 101091343) has the molecular formula C19H20ClF13OSi and a molecular weight of 574.88 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol
PubChem CID101091343
Molecular FormulaC19H20ClF13OSi
Molecular Weight574.88 g/mol
Exact Mass574.08
IUPAC Name1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol
SMILESCC(C)(C)[Si](C)(C)C(O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H20ClF13OSi/c1-12(2,3)35(4,5)13(34,10-6-8-11(20)9-7-10)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)33/h6-9,34H,1-5H3
InChIKeyHMLDIPBXIVBPAA-UHFFFAOYSA-N
XLogP8.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.88
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol (CID 101091343) is 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol is CC(C)(C)[Si](C)(C)C(O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol?
The InChIKey is HMLDIPBXIVBPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF13OSi/c1-12(2,3)35(4,5)13(34,10-6-8-11(20)9-7-10)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)33/h6-9,34H,1-5H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol?
1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol has a molecular weight of 574.88 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]-1-(4-chlorophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol is sourced from PubChem (CID 101091343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).