(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one

C13H27FOSi — CID 15522419

IUPAC(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one
SMILESCC(C)[C@@H](F)C(=O)[C@H](C)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27FOSi/c1-9(2)11(14)12(15)10(3)16(7,8)13(4,5)6/h9-11H,1-8H3/t10-,11+/m0/s1
InChIKeyCLMIPBLJRPWKKV-WDEREUQCSA-N
MW246.44 g/mol
LogP4.45
Rot. Bonds4

About (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one

(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one (PubChem CID 15522419) has the molecular formula C13H27FOSi and a molecular weight of 246.44 g/mol. Its IUPAC name is (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one.

Molecular Properties

Compound Name(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one
PubChem CID15522419
Molecular FormulaC13H27FOSi
Molecular Weight246.44 g/mol
Exact Mass246.18
IUPAC Name(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one
SMILESCC(C)[C@@H](F)C(=O)[C@H](C)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27FOSi/c1-9(2)11(14)12(15)10(3)16(7,8)13(4,5)6/h9-11H,1-8H3/t10-,11+/m0/s1
InChIKeyCLMIPBLJRPWKKV-WDEREUQCSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one?
The IUPAC name of (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one (CID 15522419) is (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one.
What is the SMILES notation for (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one?
The canonical SMILES for (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one is CC(C)[C@@H](F)C(=O)[C@H](C)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one?
The InChIKey is CLMIPBLJRPWKKV-WDEREUQCSA-N. The full InChI is InChI=1S/C13H27FOSi/c1-9(2)11(14)12(15)10(3)16(7,8)13(4,5)6/h9-11H,1-8H3/t10-,11+/m0/s1.
What are the key properties of (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one?
(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one has a molecular weight of 246.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-5-methylhexan-3-one is sourced from PubChem (CID 15522419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).