trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one

C10H15FO2 — CID 11389825

IUPACtrans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one
SMILESCC1([C@@H]2CC[C@](C)(F)C(=O)C2)CO1
InChIInChI=1S/C10H15FO2/c1-9(11)4-3-7(5-8(9)12)10(2)6-13-10/h7H,3-6H2,1-2H3/t7-,9+,10?/m1/s1
InChIKeyYZYVBHYMHIXDGK-IKZKJGMZSA-N
MW186.23 g/mol
LogP1.87
Rot. Bonds1

About trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one

trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one (PubChem CID 11389825) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one
PubChem CID11389825
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Nametrans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one
SMILESCC1([C@@H]2CC[C@](C)(F)C(=O)C2)CO1
InChIInChI=1S/C10H15FO2/c1-9(11)4-3-7(5-8(9)12)10(2)6-13-10/h7H,3-6H2,1-2H3/t7-,9+,10?/m1/s1
InChIKeyYZYVBHYMHIXDGK-IKZKJGMZSA-N
XLogP1.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one
CID 12654971
1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 10678777
7-Fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one
CID 123455227
5-Ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one
CID 123677533
1-Cyclohexyl-1-(2-methyloxiran-2-yl)propan-2-one
CID 135049654
4-Methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105131614
4-Methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105135557
4-Methoxy-4-methyl-1-[4-(trifluoromethyl)cyclohexyl]pentan-1-one
CID 113765938
1-Cyclohexyl-2-fluoro-4-methoxy-2-methylbutan-1-one
CID 159680961
5-Methyl-2-(2-methyloxiran-2-yl)cyclohexan-1-one
CID 14432968
4-Methyl-1-oxaspiro[2.5]octan-6-one
CID 88923471
4-Propan-2-yl-1-oxaspiro[2.5]octan-6-one
CID 88923476

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one (CID 11389825) is trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one is CC1([C@@H]2CC[C@](C)(F)C(=O)C2)CO1.
What is the InChIKey of trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
The InChIKey is YZYVBHYMHIXDGK-IKZKJGMZSA-N. The full InChI is InChI=1S/C10H15FO2/c1-9(11)4-3-7(5-8(9)12)10(2)6-13-10/h7H,3-6H2,1-2H3/t7-,9+,10?/m1/s1.
What are the key properties of trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one has a molecular weight of 186.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-fluoro-2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one is sourced from PubChem (CID 11389825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).