[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate

C12H19F3O2 — CID 26791163

IUPAC[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-7(2)9-5-4-8(3)6-10(9)17-11(16)12(13,14)15/h7-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyATXCXBAHNZQECW-GUBZILKMSA-N
MW252.28 g/mol
LogP3.55
Rot. Bonds2

About [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate

[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 26791163) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
PubChem CID26791163
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-7(2)9-5-4-8(3)6-10(9)17-11(16)12(13,14)15/h7-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyATXCXBAHNZQECW-GUBZILKMSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate
CID 42335800
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate
CID 11036220

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate (CID 26791163) is [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate is CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is ATXCXBAHNZQECW-GUBZILKMSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-7(2)9-5-4-8(3)6-10(9)17-11(16)12(13,14)15/h7-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 252.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 26791163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).