3-[(2,4,6-trichloroanilino)methyl]benzoic acid

C14H10Cl3NO2 — CID 103236893

IUPAC3-[(2,4,6-trichloroanilino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H10Cl3NO2/c15-10-5-11(16)13(12(17)6-10)18-7-8-2-1-3-9(4-8)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyJXUGISXSFQEEAO-UHFFFAOYSA-N
MW330.60 g/mol
LogP4.96
Rot. Bonds4

About 3-[(2,4,6-trichloroanilino)methyl]benzoic acid

3-[(2,4,6-trichloroanilino)methyl]benzoic acid (PubChem CID 103236893) has the molecular formula C14H10Cl3NO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is 3-[(2,4,6-trichloroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,4,6-trichloroanilino)methyl]benzoic acid
PubChem CID103236893
Molecular FormulaC14H10Cl3NO2
Molecular Weight330.60 g/mol
Exact Mass328.98
IUPAC Name3-[(2,4,6-trichloroanilino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H10Cl3NO2/c15-10-5-11(16)13(12(17)6-10)18-7-8-2-1-3-9(4-8)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyJXUGISXSFQEEAO-UHFFFAOYSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dichloro-4-fluoroanilino)methyl]benzamide
CID 83077384
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CID 103236447
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
3-[(3,5-dichloroanilino)methyl]benzamide
CID 28576195

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trichloroanilino)methyl]benzoic acid?
The IUPAC name of 3-[(2,4,6-trichloroanilino)methyl]benzoic acid (CID 103236893) is 3-[(2,4,6-trichloroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,4,6-trichloroanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2,4,6-trichloroanilino)methyl]benzoic acid is O=C(O)c1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[(2,4,6-trichloroanilino)methyl]benzoic acid?
The InChIKey is JXUGISXSFQEEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO2/c15-10-5-11(16)13(12(17)6-10)18-7-8-2-1-3-9(4-8)14(19)20/h1-6,18H,7H2,(H,19,20).
What are the key properties of 3-[(2,4,6-trichloroanilino)methyl]benzoic acid?
3-[(2,4,6-trichloroanilino)methyl]benzoic acid has a molecular weight of 330.60 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trichloroanilino)methyl]benzoic acid is sourced from PubChem (CID 103236893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).