tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane

C21H28ClFOSi — CID 131742148

IUPACtert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccccc1C(Cl)CCc1ccc(F)cc1
InChIInChI=1S/C21H28ClFOSi/c1-21(2,3)25(4,5)24-20-9-7-6-8-18(20)19(22)15-12-16-10-13-17(23)14-11-16/h6-11,13-14,19H,12,15H2,1-5H3
InChIKeyIDQVFCYRCQDURE-UHFFFAOYSA-N
MW378.99 g/mol
LogP7.12
Rot. Bonds6

About tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane

tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane (PubChem CID 131742148) has the molecular formula C21H28ClFOSi and a molecular weight of 378.99 g/mol. Its IUPAC name is tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane
PubChem CID131742148
Molecular FormulaC21H28ClFOSi
Molecular Weight378.99 g/mol
Exact Mass378.16
IUPAC Nametert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccccc1C(Cl)CCc1ccc(F)cc1
InChIInChI=1S/C21H28ClFOSi/c1-21(2,3)25(4,5)24-20-9-7-6-8-18(20)19(22)15-12-16-10-13-17(23)14-11-16/h6-11,13-14,19H,12,15H2,1-5H3
InChIKeyIDQVFCYRCQDURE-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.99
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane (CID 131742148) is tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccccc1C(Cl)CCc1ccc(F)cc1.
What is the InChIKey of tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane?
The InChIKey is IDQVFCYRCQDURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFOSi/c1-21(2,3)25(4,5)24-20-9-7-6-8-18(20)19(22)15-12-16-10-13-17(23)14-11-16/h6-11,13-14,19H,12,15H2,1-5H3.
What are the key properties of tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane?
tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane has a molecular weight of 378.99 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[1-chloro-3-(4-fluorophenyl)propyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 131742148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).