2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid

C18H16F3NO3 — CID 57127095

IUPAC2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid
SMILESC=C(NOCc1ccccc1CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12(13-7-4-8-16(9-13)18(19,20)21)22-25-11-15-6-3-2-5-14(15)10-17(23)24/h2-9,22H,1,10-11H2,(H,23,24)
InChIKeyPGOWKGHPUNGNEA-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.02
Rot. Bonds7

About 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid

2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid (PubChem CID 57127095) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid
PubChem CID57127095
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid
SMILESC=C(NOCc1ccccc1CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12(13-7-4-8-16(9-13)18(19,20)21)22-25-11-15-6-3-2-5-14(15)10-17(23)24/h2-9,22H,1,10-11H2,(H,23,24)
InChIKeyPGOWKGHPUNGNEA-UHFFFAOYSA-N
XLogP4.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid (CID 57127095) is 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid is C=C(NOCc1ccccc1CC(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid?
The InChIKey is PGOWKGHPUNGNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12(13-7-4-8-16(9-13)18(19,20)21)22-25-11-15-6-3-2-5-14(15)10-17(23)24/h2-9,22H,1,10-11H2,(H,23,24).
What are the key properties of 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid?
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid has a molecular weight of 351.32 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 57127095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).