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

C18H16F3NO4 — CID 22687485

IUPAC2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C18H16F3NO4/c1-17(2,16(24)25)26-14-8-6-11(7-9-14)15(23)22-13-5-3-4-12(10-13)18(19,20)21/h3-10H,1-2H3,(H,22,23)(H,24,25)
InChIKeyZKWUOAGVVITKSH-UHFFFAOYSA-N
MW367.32 g/mol
LogP4.20
Rot. Bonds5

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

2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid (PubChem CID 22687485) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
PubChem CID22687485
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C18H16F3NO4/c1-17(2,16(24)25)26-14-8-6-11(7-9-14)15(23)22-13-5-3-4-12(10-13)18(19,20)21/h3-10H,1-2H3,(H,22,23)(H,24,25)
InChIKeyZKWUOAGVVITKSH-UHFFFAOYSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
CID 89312875
4-(3-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16650952
4-(1-hydrazinyl-1-oxopropan-2-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4137017
2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]-2-methylpropanoic acid
CID 20994189
2-(4-chlorophenoxy)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 982295
methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate
CID 5072001
4-butan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17197649
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid (CID 22687485) is 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid?
The InChIKey is ZKWUOAGVVITKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-17(2,16(24)25)26-14-8-6-11(7-9-14)15(23)22-13-5-3-4-12(10-13)18(19,20)21/h3-10H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid has a molecular weight of 367.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid is sourced from PubChem (CID 22687485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).