(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

C20H18F6O6 — CID 160817414

IUPAC(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
SMILESCO[C@](C(=O)O)(c1ccccc1)C(F)(F)F.CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/2C10H9F3O3/c2*1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2*2-6H,1H3,(H,14,15)/t2*9-/m00/s1
InChIKeySFBRYGUPGMDLGW-XFNAGHOKSA-N
MW468.35 g/mol
LogP4.35
Rot. Bonds6

About (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid (PubChem CID 160817414) has the molecular formula C20H18F6O6 and a molecular weight of 468.35 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
PubChem CID160817414
Molecular FormulaC20H18F6O6
Molecular Weight468.35 g/mol
Exact Mass468.10
IUPAC Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
SMILESCO[C@](C(=O)O)(c1ccccc1)C(F)(F)F.CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/2C10H9F3O3/c2*1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2*2-6H,1H3,(H,14,15)/t2*9-/m00/s1
InChIKeySFBRYGUPGMDLGW-XFNAGHOKSA-N
XLogP4.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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O-Acetylmandelic acid
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Mosher's acid
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Ethyl diphenylglycolate
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Flavipesin B
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Diphenylmethoxyacetic acid
CID 30620
Methyl alpha-cyclohexyl-alpha-hydroxybenzeneacetate
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CID 578110

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid (CID 160817414) is (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid is CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F.CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
The InChIKey is SFBRYGUPGMDLGW-XFNAGHOKSA-N. The full InChI is InChI=1S/2C10H9F3O3/c2*1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2*2-6H,1H3,(H,14,15)/t2*9-/m00/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid has a molecular weight of 468.35 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid is sourced from PubChem (CID 160817414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).