benzamide;2,2,2-trichloroacetic acid

C16H15Cl3N2O4 — CID 70538723

IUPACbenzamide;2,2,2-trichloroacetic acid
SMILESNC(=O)c1ccccc1.NC(=O)c1ccccc1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/2C7H7NO.C2HCl3O2/c2*8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2*1-5H,(H2,8,9);(H,6,7)
InChIKeyLASYOPBBPLNTNH-UHFFFAOYSA-N
MW405.67 g/mol
LogP3.01
Rot. Bonds2

About benzamide;2,2,2-trichloroacetic acid

benzamide;2,2,2-trichloroacetic acid (PubChem CID 70538723) has the molecular formula C16H15Cl3N2O4 and a molecular weight of 405.67 g/mol. Its IUPAC name is benzamide;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Namebenzamide;2,2,2-trichloroacetic acid
PubChem CID70538723
Molecular FormulaC16H15Cl3N2O4
Molecular Weight405.67 g/mol
Exact Mass404.01
IUPAC Namebenzamide;2,2,2-trichloroacetic acid
SMILESNC(=O)c1ccccc1.NC(=O)c1ccccc1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/2C7H7NO.C2HCl3O2/c2*8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2*1-5H,(H2,8,9);(H,6,7)
InChIKeyLASYOPBBPLNTNH-UHFFFAOYSA-N
XLogP3.01
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.67
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzamide;hydron
CID 68819060
CID 67738089
CID 67738089
benzamide;ethene
CID 143479548
acetyl chloride;benzamide
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sodium;benzamide;benzoic acid;hydride
CID 175327257
dipotassium;benzamide;carbonate
CID 159256468
benzamide;dimethyltin
CID 174591280
benzamide;trifluoroborane
CID 158302663
benzamide;1,1-dichlorocyclopropane
CID 175468007
benzamide;2,3-dimethylbutane
CID 162214835
benzamide;pyrazine
CID 67119172
benzamide;thiophene
CID 67043300

Frequently Asked Questions

What is the IUPAC name of benzamide;2,2,2-trichloroacetic acid?
The IUPAC name of benzamide;2,2,2-trichloroacetic acid (CID 70538723) is benzamide;2,2,2-trichloroacetic acid.
What is the SMILES notation for benzamide;2,2,2-trichloroacetic acid?
The canonical SMILES for benzamide;2,2,2-trichloroacetic acid is NC(=O)c1ccccc1.NC(=O)c1ccccc1.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of benzamide;2,2,2-trichloroacetic acid?
The InChIKey is LASYOPBBPLNTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO.C2HCl3O2/c2*8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2*1-5H,(H2,8,9);(H,6,7).
What are the key properties of benzamide;2,2,2-trichloroacetic acid?
benzamide;2,2,2-trichloroacetic acid has a molecular weight of 405.67 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;2,2,2-trichloroacetic acid is sourced from PubChem (CID 70538723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).