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

C10H8F3NO3 — CID 54897991

IUPAC3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(17)14-5-6-2-1-3-7(4-6)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeyCDWXFJFLVSXKKB-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.56
Rot. Bonds3

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

3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid (PubChem CID 54897991) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
PubChem CID54897991
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(17)14-5-6-2-1-3-7(4-6)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeyCDWXFJFLVSXKKB-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid (CID 54897991) is 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The InChIKey is CDWXFJFLVSXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)9(17)14-5-6-2-1-3-7(4-6)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16).
What are the key properties of 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid has a molecular weight of 247.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 54897991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).