2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid

C16H15F3N2O3 — CID 139654304

IUPAC2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1cnc(C)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O3/c1-3-12(15(22)23)13-8-20-9(2)21-14(13)24-11-6-4-5-10(7-11)16(17,18)19/h4-8,12H,3H2,1-2H3,(H,22,23)
InChIKeyTUSJLLFUDUOOEA-UHFFFAOYSA-N
MW340.30 g/mol
LogP4.17
Rot. Bonds5

About 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid

2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid (PubChem CID 139654304) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
PubChem CID139654304
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1cnc(C)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O3/c1-3-12(15(22)23)13-8-20-9(2)21-14(13)24-11-6-4-5-10(7-11)16(17,18)19/h4-8,12H,3H2,1-2H3,(H,22,23)
InChIKeyTUSJLLFUDUOOEA-UHFFFAOYSA-N
XLogP4.17
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid
CID 139654305
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 19991840
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
(2S)-2-hydroxy-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide
CID 95227912
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid?
The IUPAC name of 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid (CID 139654304) is 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid?
The canonical SMILES for 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid is CCC(C(=O)O)c1cnc(C)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid?
The InChIKey is TUSJLLFUDUOOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-3-12(15(22)23)13-8-20-9(2)21-14(13)24-11-6-4-5-10(7-11)16(17,18)19/h4-8,12H,3H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid?
2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid has a molecular weight of 340.30 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid is sourced from PubChem (CID 139654304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).