2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid

C17H16F3NO4 — CID 142113374

IUPAC2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
SMILESCC(Oc1ccc(NCc2cccc(OC(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C17H16F3NO4/c1-11(16(22)23)24-14-7-5-13(6-8-14)21-10-12-3-2-4-15(9-12)25-17(18,19)20/h2-9,11,21H,10H2,1H3,(H,22,23)
InChIKeyYPFCRGVNZKWSLS-UHFFFAOYSA-N
MW355.31 g/mol
LogP4.05
Rot. Bonds7

About 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid

2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid (PubChem CID 142113374) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
PubChem CID142113374
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
SMILESCC(Oc1ccc(NCc2cccc(OC(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C17H16F3NO4/c1-11(16(22)23)24-14-7-5-13(6-8-14)21-10-12-3-2-4-15(9-12)25-17(18,19)20/h2-9,11,21H,10H2,1H3,(H,22,23)
InChIKeyYPFCRGVNZKWSLS-UHFFFAOYSA-N
XLogP4.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 78018818
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
N-propan-2-yl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetamide
CID 103643810
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
2-cyclopropyl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetic acid
CID 107105253

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid (CID 142113374) is 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid is CC(Oc1ccc(NCc2cccc(OC(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid?
The InChIKey is YPFCRGVNZKWSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-11(16(22)23)24-14-7-5-13(6-8-14)21-10-12-3-2-4-15(9-12)25-17(18,19)20/h2-9,11,21H,10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid?
2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid has a molecular weight of 355.31 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid is sourced from PubChem (CID 142113374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).