2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid

C18H18F3NO3 — CID 21019855

IUPAC2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid
SMILESO=C(O)CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)14-6-8-15(9-7-14)25-16(10-11-22-12-17(23)24)13-4-2-1-3-5-13/h1-9,16,22H,10-12H2,(H,23,24)
InChIKeyBDTOZBMABXUVAD-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.89
Rot. Bonds8

About 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid

2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid (PubChem CID 21019855) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid
PubChem CID21019855
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid
SMILESO=C(O)CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)14-6-8-15(9-7-14)25-16(10-11-22-12-17(23)24)13-4-2-1-3-5-13/h1-9,16,22H,10-12H2,(H,23,24)
InChIKeyBDTOZBMABXUVAD-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid?
The IUPAC name of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid (CID 21019855) is 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid?
The canonical SMILES for 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid is O=C(O)CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid?
The InChIKey is BDTOZBMABXUVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)14-6-8-15(9-7-14)25-16(10-11-22-12-17(23)24)13-4-2-1-3-5-13/h1-9,16,22H,10-12H2,(H,23,24).
What are the key properties of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid?
2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid has a molecular weight of 353.34 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid is sourced from PubChem (CID 21019855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).