(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate

C10H8F3O2- — CID 101271066

IUPAC(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
SMILESC[C@](C(=O)[O-])(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/p-1/t9-/m1/s1
InChIKeyLUPZGOUSFVXQNQ-SECBINFHSA-M
MW217.17 g/mol
LogP1.26
Rot. Bonds2

About (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate

(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate (PubChem CID 101271066) has the molecular formula C10H8F3O2- and a molecular weight of 217.17 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
PubChem CID101271066
Molecular FormulaC10H8F3O2-
Molecular Weight217.17 g/mol
Exact Mass217.05
IUPAC Name(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
SMILESC[C@](C(=O)[O-])(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/p-1/t9-/m1/s1
InChIKeyLUPZGOUSFVXQNQ-SECBINFHSA-M
XLogP1.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenylacetic Acid
CID 999
Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590
Ibuprofen, (-)-
CID 114864
Hexyl phenylacetate
CID 221691
Phenylacetate
CID 4409936
Ibuprofen, Sodium Salt
CID 5338317
Sodium Phenylacetate
CID 23690424
Butyl phenylacetate
CID 31210

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate?
The IUPAC name of (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate (CID 101271066) is (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate is C[C@](C(=O)[O-])(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate?
The InChIKey is LUPZGOUSFVXQNQ-SECBINFHSA-M. The full InChI is InChI=1S/C10H9F3O2/c1-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/p-1/t9-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate?
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate has a molecular weight of 217.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate is sourced from PubChem (CID 101271066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).