3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid

C17H16F3NO2 — CID 54586984

IUPAC3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)14-3-1-2-13(10-14)11-21-15-7-4-12(5-8-15)6-9-16(22)23/h1-5,7-8,10,21H,6,9,11H2,(H,22,23)
InChIKeyXCCATJLYGSTPJJ-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.33
Rot. Bonds6

About 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid

3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid (PubChem CID 54586984) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
PubChem CID54586984
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)14-3-1-2-13(10-14)11-21-15-7-4-12(5-8-15)6-9-16(22)23/h1-5,7-8,10,21H,6,9,11H2,(H,22,23)
InChIKeyXCCATJLYGSTPJJ-UHFFFAOYSA-N
XLogP4.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid (CID 54586984) is 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is XCCATJLYGSTPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c18-17(19,20)14-3-1-2-13(10-14)11-21-15-7-4-12(5-8-15)6-9-16(22)23/h1-5,7-8,10,21H,6,9,11H2,(H,22,23).
What are the key properties of 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 54586984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).