[(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C20H17F3O3 — CID 2448511

IUPAC[(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O3/c21-20(22,23)14-11-9-13(10-12-14)15-5-1-2-6-16(15)19(25)26-18-8-4-3-7-17(18)24/h1-2,5-6,9-12,18H,3-4,7-8H2/t18-/m1/s1
InChIKeyAKFMLZRWTYJKGQ-GOSISDBHSA-N
MW362.35 g/mol
LogP5.04
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2448511) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2448511
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name[(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O3/c21-20(22,23)14-11-9-13(10-12-14)15-5-1-2-6-16(15)19(25)26-18-8-4-3-7-17(18)24/h1-2,5-6,9-12,18H,3-4,7-8H2/t18-/m1/s1
InChIKeyAKFMLZRWTYJKGQ-GOSISDBHSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2448511) is [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(O[C@@H]1CCCCC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is AKFMLZRWTYJKGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17F3O3/c21-20(22,23)14-11-9-13(10-12-14)15-5-1-2-6-16(15)19(25)26-18-8-4-3-7-17(18)24/h1-2,5-6,9-12,18H,3-4,7-8H2/t18-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 362.35 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2448511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).