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

C10H7Cl3F3NO2 — CID 103236902

IUPAC3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H7Cl3F3NO2/c11-4-1-6(12)8(7(13)2-4)17-3-5(9(18)19)10(14,15)16/h1-2,5,17H,3H2,(H,18,19)
InChIKeyHDHZZNQQAPLLSB-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.32
Rot. Bonds4

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

3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid (PubChem CID 103236902) has the molecular formula C10H7Cl3F3NO2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid
PubChem CID103236902
Molecular FormulaC10H7Cl3F3NO2
Molecular Weight336.52 g/mol
Exact Mass334.95
IUPAC Name3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H7Cl3F3NO2/c11-4-1-6(12)8(7(13)2-4)17-3-5(9(18)19)10(14,15)16/h1-2,5,17H,3H2,(H,18,19)
InChIKeyHDHZZNQQAPLLSB-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid (CID 103236902) is 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid is O=C(O)C(CNc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid?
The InChIKey is HDHZZNQQAPLLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3F3NO2/c11-4-1-6(12)8(7(13)2-4)17-3-5(9(18)19)10(14,15)16/h1-2,5,17H,3H2,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid has a molecular weight of 336.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanoic acid is sourced from PubChem (CID 103236902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).