3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid

C18H16F3NO4 — CID 152607080

IUPAC3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCCC(=O)c1c(N)cc(COc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C18H16F3NO4/c1-2-15(23)16-13(17(24)25)6-10(7-14(16)22)9-26-12-5-3-4-11(8-12)18(19,20)21/h3-8H,2,9,22H2,1H3,(H,24,25)
InChIKeyYYTBZAWIYAHXDY-UHFFFAOYSA-N
MW367.32 g/mol
LogP4.16
Rot. Bonds6

About 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid

3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 152607080) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID152607080
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCCC(=O)c1c(N)cc(COc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C18H16F3NO4/c1-2-15(23)16-13(17(24)25)6-10(7-14(16)22)9-26-12-5-3-4-11(8-12)18(19,20)21/h3-8H,2,9,22H2,1H3,(H,24,25)
InChIKeyYYTBZAWIYAHXDY-UHFFFAOYSA-N
XLogP4.16
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 152607080) is 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid is CCC(=O)c1c(N)cc(COc2cccc(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is YYTBZAWIYAHXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-2-15(23)16-13(17(24)25)6-10(7-14(16)22)9-26-12-5-3-4-11(8-12)18(19,20)21/h3-8H,2,9,22H2,1H3,(H,24,25).
What are the key properties of 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 367.32 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 152607080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).