2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid

C15H12F3NO4 — CID 12877616

IUPAC2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
SMILES[2H]c1c([2H])c(OC(C)C(=O)O)c([2H])c([2H])c1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/i3D,4D,5D,6D
InChIKeyYUVKUEAFAVKILW-LNFUJOGGSA-N
MW331.28 g/mol
LogP3.74
Rot. Bonds5

About 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid

2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid (PubChem CID 12877616) has the molecular formula C15H12F3NO4 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
PubChem CID12877616
Molecular FormulaC15H12F3NO4
Molecular Weight331.28 g/mol
Exact Mass331.10
IUPAC Name2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
SMILES[2H]c1c([2H])c(OC(C)C(=O)O)c([2H])c([2H])c1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/i3D,4D,5D,6D
InChIKeyYUVKUEAFAVKILW-LNFUJOGGSA-N
XLogP3.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid with MolForge

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Related Compounds

4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[6-(trifluoromethyl)quinoxalin-2-yl]oxyphenoxy]propanoic acid chloride
CID 86740146
diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13325076
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
N-(diethoxyphosphorylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 14030482
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 90390139
ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
CID 70489776
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 85470004
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
2-(4-phenylphenoxy)-5-(trifluoromethyl)pyridine
CID 894657
(2R)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
CID 97104981

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid?
The IUPAC name of 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid (CID 12877616) is 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid is [2H]c1c([2H])c(OC(C)C(=O)O)c([2H])c([2H])c1Oc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid?
The InChIKey is YUVKUEAFAVKILW-LNFUJOGGSA-N. The full InChI is InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/i3D,4D,5D,6D.
What are the key properties of 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid?
2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid has a molecular weight of 331.28 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid is sourced from PubChem (CID 12877616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).