[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate

C25H30F3O3P — CID 135058898

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[P@](=O)(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H30F3O3P/c1-17(2)20-14-13-18(3)15-22(20)31-24(29)16-32(30,19-9-5-4-6-10-19)23-12-8-7-11-21(23)25(26,27)28/h4-12,17-18,20,22H,13-16H2,1-3H3/t18-,20+,22-,32+/m1/s1
InChIKeyFBQQAKKESZZPQU-MTATWLTISA-N
MW466.48 g/mol
LogP6.02
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate (PubChem CID 135058898) has the molecular formula C25H30F3O3P and a molecular weight of 466.48 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate
PubChem CID135058898
Molecular FormulaC25H30F3O3P
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[P@](=O)(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H30F3O3P/c1-17(2)20-14-13-18(3)15-22(20)31-24(29)16-32(30,19-9-5-4-6-10-19)23-12-8-7-11-21(23)25(26,27)28/h4-12,17-18,20,22H,13-16H2,1-3H3/t18-,20+,22-,32+/m1/s1
InChIKeyFBQQAKKESZZPQU-MTATWLTISA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate (CID 135058898) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[P@](=O)(c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate?
The InChIKey is FBQQAKKESZZPQU-MTATWLTISA-N. The full InChI is InChI=1S/C25H30F3O3P/c1-17(2)20-14-13-18(3)15-22(20)31-24(29)16-32(30,19-9-5-4-6-10-19)23-12-8-7-11-21(23)25(26,27)28/h4-12,17-18,20,22H,13-16H2,1-3H3/t18-,20+,22-,32+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate has a molecular weight of 466.48 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[phenyl-[2-(trifluoromethyl)phenyl]phosphoryl]acetate is sourced from PubChem (CID 135058898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).