3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C10H6F5NO4 — CID 167717441

IUPAC3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C(F)(F)F)cc(OC(F)F)c1
InChIInChI=1S/C10H6F5NO4/c11-9(12)20-6-2-4(7(17)18)1-5(3-6)16-8(19)10(13,14)15/h1-3,9H,(H,16,19)(H,17,18)
InChIKeySMRNJXWJFCJDHW-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.49
Rot. Bonds4

About 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid

3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 167717441) has the molecular formula C10H6F5NO4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID167717441
Molecular FormulaC10H6F5NO4
Molecular Weight299.15 g/mol
Exact Mass299.02
IUPAC Name3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C(F)(F)F)cc(OC(F)F)c1
InChIInChI=1S/C10H6F5NO4/c11-9(12)20-6-2-4(7(17)18)1-5(3-6)16-8(19)10(13,14)15/h1-3,9H,(H,16,19)(H,17,18)
InChIKeySMRNJXWJFCJDHW-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
N-(3,5-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 885871
3-(difluoromethoxy)-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 171382794
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid
CID 171382835
3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
CID 171382807
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
CID 171382796
N-(3,5-dimethoxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103731911
3-(difluoromethoxy)-5-(trifluoromethyl)benzamide
CID 175797774
N-[3-(difluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 55742418

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 167717441) is 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)C(F)(F)F)cc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is SMRNJXWJFCJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NO4/c11-9(12)20-6-2-4(7(17)18)1-5(3-6)16-8(19)10(13,14)15/h1-3,9H,(H,16,19)(H,17,18).
What are the key properties of 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 299.15 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 167717441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).