[(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate

C17H21F3O4 — CID 97325371

IUPAC[(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate
SMILESCO[C@@H]1CCCC[C@H]1OC(=O)Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H21F3O4/c1-22-14-7-2-3-8-15(14)24-16(21)10-12-5-4-6-13(9-12)23-11-17(18,19)20/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3/t14-,15-/m1/s1
InChIKeyXJOOGYLVKZXZLQ-HUUCEWRRSA-N
MW346.35 g/mol
LogP3.67
Rot. Bonds6

About [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate

[(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate (PubChem CID 97325371) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate.

Molecular Properties

Compound Name[(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate
PubChem CID97325371
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name[(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate
SMILESCO[C@@H]1CCCC[C@H]1OC(=O)Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H21F3O4/c1-22-14-7-2-3-8-15(14)24-16(21)10-12-5-4-6-13(9-12)23-11-17(18,19)20/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3/t14-,15-/m1/s1
InChIKeyXJOOGYLVKZXZLQ-HUUCEWRRSA-N
XLogP3.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate?
The IUPAC name of [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate (CID 97325371) is [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate.
What is the SMILES notation for [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate?
The canonical SMILES for [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate is CO[C@@H]1CCCC[C@H]1OC(=O)Cc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate?
The InChIKey is XJOOGYLVKZXZLQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-22-14-7-2-3-8-15(14)24-16(21)10-12-5-4-6-13(9-12)23-11-17(18,19)20/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate?
[(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate has a molecular weight of 346.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methoxycyclohexyl] 2-[3-(2,2,2-trifluoroethoxy)phenyl]acetate is sourced from PubChem (CID 97325371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).