[(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate

C12H21FO2 — CID 138974593

IUPAC[(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)C(F)C[C@H]1C(C)C
InChIInChI=1S/C12H21FO2/c1-7(2)10-6-11(13)8(3)5-12(10)15-9(4)14/h7-8,10-12H,5-6H2,1-4H3/t8-,10-,11?,12+/m0/s1
InChIKeyDFJJYDCBOVJTIW-ZSFDITPASA-N
MW216.30 g/mol
LogP2.96
Rot. Bonds2

About [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate

[(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate (PubChem CID 138974593) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate
PubChem CID138974593
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name[(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)C(F)C[C@H]1C(C)C
InChIInChI=1S/C12H21FO2/c1-7(2)10-6-11(13)8(3)5-12(10)15-9(4)14/h7-8,10-12H,5-6H2,1-4H3/t8-,10-,11?,12+/m0/s1
InChIKeyDFJJYDCBOVJTIW-ZSFDITPASA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate?
The IUPAC name of [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate (CID 138974593) is [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate is CC(=O)O[C@@H]1C[C@H](C)C(F)C[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate?
The InChIKey is DFJJYDCBOVJTIW-ZSFDITPASA-N. The full InChI is InChI=1S/C12H21FO2/c1-7(2)10-6-11(13)8(3)5-12(10)15-9(4)14/h7-8,10-12H,5-6H2,1-4H3/t8-,10-,11?,12+/m0/s1.
What are the key properties of [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate?
[(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate has a molecular weight of 216.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate is sourced from PubChem (CID 138974593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).