methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate

C16H19F3O2 — CID 101030831

IUPACmethyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C16H19F3O2/c1-21-15(20)14(11-5-3-2-4-6-11)12-7-9-13(10-8-12)16(17,18)19/h7-11,14H,2-6H2,1H3/t14-/m1/s1
InChIKeyQAAVVRRJJQIKNE-CQSZACIVSA-N
MW300.32 g/mol
LogP4.54
Rot. Bonds3

About methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate

methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 101030831) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID101030831
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Namemethyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C16H19F3O2/c1-21-15(20)14(11-5-3-2-4-6-11)12-7-9-13(10-8-12)16(17,18)19/h7-11,14H,2-6H2,1H3/t14-/m1/s1
InChIKeyQAAVVRRJJQIKNE-CQSZACIVSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Methyl phenylacetate
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Phenethyl phenylacetate
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Tarenflurbil
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CID 114864
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate (CID 101030831) is methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is QAAVVRRJJQIKNE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-21-15(20)14(11-5-3-2-4-6-11)12-7-9-13(10-8-12)16(17,18)19/h7-11,14H,2-6H2,1H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate?
methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 300.32 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 101030831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).