2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid

C10H6Cl2F3NO3 — CID 86658673

IUPAC2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1c(Cl)ccc(CNC(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C10H6Cl2F3NO3/c11-5-2-1-4(7(12)6(5)8(17)18)3-16-9(19)10(13,14)15/h1-2H,3H2,(H,16,19)(H,17,18)
InChIKeyJCMMUUHWTLIEFT-UHFFFAOYSA-N
MW316.06 g/mol
LogP2.87
Rot. Bonds3

About 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid

2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid (PubChem CID 86658673) has the molecular formula C10H6Cl2F3NO3 and a molecular weight of 316.06 g/mol. Its IUPAC name is 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
PubChem CID86658673
Molecular FormulaC10H6Cl2F3NO3
Molecular Weight316.06 g/mol
Exact Mass314.97
IUPAC Name2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1c(Cl)ccc(CNC(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C10H6Cl2F3NO3/c11-5-2-1-4(7(12)6(5)8(17)18)3-16-9(19)10(13,14)15/h1-2H,3H2,(H,16,19)(H,17,18)
InChIKeyJCMMUUHWTLIEFT-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid (CID 86658673) is 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid is O=C(O)c1c(Cl)ccc(CNC(=O)C(F)(F)F)c1Cl.
What is the InChIKey of 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The InChIKey is JCMMUUHWTLIEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3NO3/c11-5-2-1-4(7(12)6(5)8(17)18)3-16-9(19)10(13,14)15/h1-2H,3H2,(H,16,19)(H,17,18).
What are the key properties of 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid has a molecular weight of 316.06 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 86658673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).