4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide

C13H16F3N3O2 — CID 82097400

IUPAC4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
SMILESNCc1ccc(C(=O)NCCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)12(21)19-7-1-6-18-11(20)10-4-2-9(8-17)3-5-10/h2-5H,1,6-8,17H2,(H,18,20)(H,19,21)
InChIKeyIUMNYVIKWSEEQP-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.94
Rot. Bonds6

About 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide

4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide (PubChem CID 82097400) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
PubChem CID82097400
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
SMILESNCc1ccc(C(=O)NCCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)12(21)19-7-1-6-18-11(20)10-4-2-9(8-17)3-5-10/h2-5H,1,6-8,17H2,(H,18,20)(H,19,21)
InChIKeyIUMNYVIKWSEEQP-UHFFFAOYSA-N
XLogP0.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[3-(2,2-dimethylpropanoylamino)propyl]benzamide
CID 82097324
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
CID 119322430
4-tert-butyl-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 108934829
N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]pyridine-4-carboxamide
CID 108934864
4-(aminomethyl)-N-[3-(ethylsulfonylamino)propyl]benzamide
CID 119311626
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 108537709
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
4-(aminomethyl)-N-[3-[(2-benzamidoacetyl)amino]propyl]benzamide
CID 82097377
N-[2-[4-(aminomethyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 156792793
4-methoxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537590
N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide
CID 108934898

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide (CID 82097400) is 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide is NCc1ccc(C(=O)NCCCNC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide?
The InChIKey is IUMNYVIKWSEEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)12(21)19-7-1-6-18-11(20)10-4-2-9(8-17)3-5-10/h2-5H,1,6-8,17H2,(H,18,20)(H,19,21).
What are the key properties of 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide?
4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide has a molecular weight of 303.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide is sourced from PubChem (CID 82097400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).