2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid

C14H10Cl3NO2 — CID 18546366

IUPAC2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Nc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl3NO2/c15-10-6-9(7-11(16)14(10)17)18-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,18H,5H2,(H,19,20)
InChIKeyFYUOWIHKGJIJSY-UHFFFAOYSA-N
MW330.60 g/mol
LogP5.02
Rot. Bonds4

About 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid

2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid (PubChem CID 18546366) has the molecular formula C14H10Cl3NO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid
PubChem CID18546366
Molecular FormulaC14H10Cl3NO2
Molecular Weight330.60 g/mol
Exact Mass328.98
IUPAC Name2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Nc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl3NO2/c15-10-6-9(7-11(16)14(10)17)18-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,18H,5H2,(H,19,20)
InChIKeyFYUOWIHKGJIJSY-UHFFFAOYSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2-[2-(4-bromoanilino)phenyl]acetic acid
CID 18546402
2-[2-(2,6-dichloro-4-methoxyanilino)phenyl]acetic acid
CID 14389786
2-[2-(3-methoxyanilino)phenyl]acetic acid
CID 18546395
4-aminobutanamide;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 70446369
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
CID 87829814
CID 87829814
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
2-[2-[(2,3-dichloroanilino)methyl]phenyl]acetic acid
CID 115461544
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;morpholine
CID 13042167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid?
The IUPAC name of 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid (CID 18546366) is 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid is O=C(O)Cc1ccccc1Nc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid?
The InChIKey is FYUOWIHKGJIJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO2/c15-10-6-9(7-11(16)14(10)17)18-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,18H,5H2,(H,19,20).
What are the key properties of 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid?
2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid has a molecular weight of 330.60 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5-trichloroanilino)phenyl]acetic acid is sourced from PubChem (CID 18546366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).