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

C13H27FOSi — CID 15339845

IUPAC(3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one
SMILESCC[C@H](C(=O)[C@@H](F)CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27FOSi/c1-8-10(14)12(15)11(9-2)16(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11+/m0/s1
InChIKeyYMQFFCSHTUDZTF-WDEREUQCSA-N
MW246.44 g/mol
LogP4.59
Rot. Bonds5

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

(3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one (PubChem CID 15339845) has the molecular formula C13H27FOSi and a molecular weight of 246.44 g/mol. Its IUPAC name is (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one.

Molecular Properties

Compound Name(3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one
PubChem CID15339845
Molecular FormulaC13H27FOSi
Molecular Weight246.44 g/mol
Exact Mass246.18
IUPAC Name(3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one
SMILESCC[C@H](C(=O)[C@@H](F)CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27FOSi/c1-8-10(14)12(15)11(9-2)16(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11+/m0/s1
InChIKeyYMQFFCSHTUDZTF-WDEREUQCSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-fluorocycloheptan-1-one
CID 11746886
(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one
CID 15339846
(4R,6R)-4-[tert-butyl(dimethyl)silyl]-6-fluorononan-5-one
CID 15339848
trans-(2R,6R)-2-[tert-butyl(dimethyl)silyl]-6-fluorocyclohexan-1-one
CID 15339851
cis-(2R,7S)-2-[tert-butyl(dimethyl)silyl]-7-fluorocycloheptan-1-one
CID 15339852
6-Trimethylsilylhexan-4-one
CID 14112750
(4R,6S)-4-[tert-butyl(dimethyl)silyl]-6-fluorononan-5-one
CID 15339847
cis-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-fluorocyclohexan-1-one
CID 135055874
2-[Tert-butyl(dimethyl)silyl]hexan-3-one
CID 15033613
(2R,4S)-2-[tert-butyl(dimethyl)silyl]-4-fluoropentan-3-one
CID 15522414
(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoroheptan-3-one
CID 15522417
(2S,4R)-2-[tert-butyl(dimethyl)silyl]-4-fluoro-6-methylheptan-3-one
CID 15522422

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one?
The IUPAC name of (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one (CID 15339845) is (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one.
What is the SMILES notation for (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one?
The canonical SMILES for (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one is CC[C@H](C(=O)[C@@H](F)CC)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one?
The InChIKey is YMQFFCSHTUDZTF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H27FOSi/c1-8-10(14)12(15)11(9-2)16(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11+/m0/s1.
What are the key properties of (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one?
(3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one has a molecular weight of 246.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one is sourced from PubChem (CID 15339845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).