(2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

C17H12F3NO3 — CID 54584710

IUPAC(2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C(F)(F)F)cc1-c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C17H12F3NO3/c1-10(16(22)23)24-15-6-5-13(17(18,19)20)8-14(15)12-4-2-3-11(7-12)9-21/h2-8,10H,1H3,(H,22,23)/t10-/m1/s1
InChIKeyNGANXYIPATXYJN-SNVBAGLBSA-N
MW335.28 g/mol
LogP4.10
Rot. Bonds4

About (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

(2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 54584710) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID54584710
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name(2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C(F)(F)F)cc1-c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C17H12F3NO3/c1-10(16(22)23)24-15-6-5-13(17(18,19)20)8-14(15)12-4-2-3-11(7-12)9-21/h2-8,10H,1H3,(H,22,23)/t10-/m1/s1
InChIKeyNGANXYIPATXYJN-SNVBAGLBSA-N
XLogP4.10
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 101181
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CID 11586961
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CID 54587655
CID 54587655
CID 302828
CID 302828
CID 11335874
CID 11335874
CID 54585641
CID 54585641
CID 54586481
CID 54586481
CID 11195860
CID 11195860
CID 11416126
CID 11416126
CID 11482181
CID 11482181

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (CID 54584710) is (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is C[C@@H](Oc1ccc(C(F)(F)F)cc1-c1cccc(C#N)c1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is NGANXYIPATXYJN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-10(16(22)23)24-15-6-5-13(17(18,19)20)8-14(15)12-4-2-3-11(7-12)9-21/h2-8,10H,1H3,(H,22,23)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
(2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 335.28 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 54584710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).