2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol

C14H12Cl3NO2 — CID 107710532

IUPAC2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1c(Cl)cc(Cl)cc1Cl)c1c(O)cccc1O
InChIInChI=1S/C14H12Cl3NO2/c1-7(13-11(19)3-2-4-12(13)20)18-14-9(16)5-8(15)6-10(14)17/h2-7,18-20H,1H3
InChIKeyDUWQOCAUBVXFRN-UHFFFAOYSA-N
MW332.61 g/mol
LogP5.23
Rot. Bonds3

About 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol

2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol (PubChem CID 107710532) has the molecular formula C14H12Cl3NO2 and a molecular weight of 332.61 g/mol. Its IUPAC name is 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol
PubChem CID107710532
Molecular FormulaC14H12Cl3NO2
Molecular Weight332.61 g/mol
Exact Mass330.99
IUPAC Name2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1c(Cl)cc(Cl)cc1Cl)c1c(O)cccc1O
InChIInChI=1S/C14H12Cl3NO2/c1-7(13-11(19)3-2-4-12(13)20)18-14-9(16)5-8(15)6-10(14)17/h2-7,18-20H,1H3
InChIKeyDUWQOCAUBVXFRN-UHFFFAOYSA-N
XLogP5.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.61
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4,6-trifluoroanilino)ethyl]benzene-1,3-diol
CID 107711042
2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol
CID 107711364
3-fluoro-4-[1-(2,4,6-trichloroanilino)ethyl]phenol
CID 107714699
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545
2,4,6-trichloro-N-propan-2-ylaniline
CID 28992463
2-methyl-3-(2,4,6-trichloroanilino)butan-2-ol
CID 65332741
2,4,6-trichloro-N-(1-pyridin-4-ylethyl)aniline
CID 43126484
2,6-dichloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 65469512
2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol
CID 107710455
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol
CID 107710317
2,4,6-trichloro-N-[1-(2,5-dimethylphenyl)ethyl]aniline
CID 43126457
2-[1-[(6-chloro-3-pyridinyl)amino]ethyl]benzene-1,3-diol
CID 107711179

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol (CID 107710532) is 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol is CC(Nc1c(Cl)cc(Cl)cc1Cl)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol?
The InChIKey is DUWQOCAUBVXFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO2/c1-7(13-11(19)3-2-4-12(13)20)18-14-9(16)5-8(15)6-10(14)17/h2-7,18-20H,1H3.
What are the key properties of 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol?
2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol has a molecular weight of 332.61 g/mol, XLogP of 5.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).