(2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid

C16H13F3O3 — CID 11335874

IUPAC(2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O3/c17-16(18,19)12-6-8-13(9-7-12)22-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)/t14-/m0/s1
InChIKeyGVSHHAFALNJOOR-AWEZNQCLSA-N
MW310.27 g/mol
LogP3.78
Rot. Bonds5

About (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid

(2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 11335874) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID11335874
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name(2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O3/c17-16(18,19)12-6-8-13(9-7-12)22-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)/t14-/m0/s1
InChIKeyGVSHHAFALNJOOR-AWEZNQCLSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid (CID 11335874) is (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid is O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is GVSHHAFALNJOOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13F3O3/c17-16(18,19)12-6-8-13(9-7-12)22-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
(2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 310.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 11335874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).