3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid

C16H13F3N2O4 — CID 122516877

IUPAC3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(C(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N2O2.C2HF3O2/c15-13(17)10-5-4-6-11(9-10)14(18)16-12-7-2-1-3-8-12;3-2(4,5)1(6)7/h1-9H,(H2,15,17)(H,16,18);(H,6,7)
InChIKeyNXJHNYIPRHMDDC-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.67
Rot. Bonds3

About 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid

3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122516877) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID122516877
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(C(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N2O2.C2HF3O2/c15-13(17)10-5-4-6-11(9-10)14(18)16-12-7-2-1-3-8-12;3-2(4,5)1(6)7/h1-9H,(H2,15,17)(H,16,18);(H,6,7)
InChIKeyNXJHNYIPRHMDDC-UHFFFAOYSA-N
XLogP2.67
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
2-N-phenylnaphthalene-2,6-dicarboxamide
CID 57399617
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
3-[(3-hydroxybenzoyl)amino]benzamide
CID 103605136
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
3-carbamoylbenzoic acid
CID 3014284
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
3-(4-carbamoylphenyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 151068564
N-phenyl-3-(2-phenylacetyl)benzamide
CID 162068879
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
2-N-[3-(trifluoromethyl)phenyl]naphthalene-2,7-dicarboxamide
CID 68648982

Frequently Asked Questions

What is the IUPAC name of 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid (CID 122516877) is 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(C(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXJHNYIPRHMDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2.C2HF3O2/c15-13(17)10-5-4-6-11(9-10)14(18)16-12-7-2-1-3-8-12;3-2(4,5)1(6)7/h1-9H,(H2,15,17)(H,16,18);(H,6,7).
What are the key properties of 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 354.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).