2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid

C10H7ClF3NO3 — CID 58483277

IUPAC2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cc(CNC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H7ClF3NO3/c11-7-2-1-5(3-6(7)8(16)17)4-15-9(18)10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyPOYDLGJJONTCFI-UHFFFAOYSA-N
MW281.62 g/mol
LogP2.22
Rot. Bonds3

About 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid

2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid (PubChem CID 58483277) has the molecular formula C10H7ClF3NO3 and a molecular weight of 281.62 g/mol. Its IUPAC name is 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
PubChem CID58483277
Molecular FormulaC10H7ClF3NO3
Molecular Weight281.62 g/mol
Exact Mass281.01
IUPAC Name2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cc(CNC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H7ClF3NO3/c11-7-2-1-5(3-6(7)8(16)17)4-15-9(18)10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyPOYDLGJJONTCFI-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.62
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid (CID 58483277) is 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid is O=C(O)c1cc(CNC(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
The InChIKey is POYDLGJJONTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3/c11-7-2-1-5(3-6(7)8(16)17)4-15-9(18)10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17).
What are the key properties of 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid?
2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid has a molecular weight of 281.62 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 58483277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).