N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride

C9H17BF4N3O- — CID 162300042

IUPACN-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride
SMILESCC(=O)NCCCN1C=CN(C)C1.FB(F)F.[F-]
InChIInChI=1S/C9H17N3O.BF3.FH/c1-9(13)10-4-3-5-12-7-6-11(2)8-12;2-1(3)4;/h6-7H,3-5,8H2,1-2H3,(H,10,13);;1H/p-1
InChIKeyVFXKLSVNDSNLQB-UHFFFAOYSA-M
MW270.06 g/mol
LogP-1.93
Rot. Bonds4

About N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride

N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride (PubChem CID 162300042) has the molecular formula C9H17BF4N3O- and a molecular weight of 270.06 g/mol. Its IUPAC name is N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride.

Molecular Properties

Compound NameN-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride
PubChem CID162300042
Molecular FormulaC9H17BF4N3O-
Molecular Weight270.06 g/mol
Exact Mass270.14
IUPAC NameN-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride
SMILESCC(=O)NCCCN1C=CN(C)C1.FB(F)F.[F-]
InChIInChI=1S/C9H17N3O.BF3.FH/c1-9(13)10-4-3-5-12-7-6-11(2)8-12;2-1(3)4;/h6-7H,3-5,8H2,1-2H3,(H,10,13);;1H/p-1
InChIKeyVFXKLSVNDSNLQB-UHFFFAOYSA-M
XLogP-1.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide
CID 134348315
2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide
CID 134348316
N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide
CID 89269343
2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate
CID 141096067
N-ethyl-3-(3-ethyl-2-oxoimidazol-1-yl)propanamide
CID 116624153
N-ethyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide
CID 116624688

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride?
The IUPAC name of N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride (CID 162300042) is N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride.
What is the SMILES notation for N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride?
The canonical SMILES for N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride is CC(=O)NCCCN1C=CN(C)C1.FB(F)F.[F-].
What is the InChIKey of N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride?
The InChIKey is VFXKLSVNDSNLQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N3O.BF3.FH/c1-9(13)10-4-3-5-12-7-6-11(2)8-12;2-1(3)4;/h6-7H,3-5,8H2,1-2H3,(H,10,13);;1H/p-1.
What are the key properties of N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride?
N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride has a molecular weight of 270.06 g/mol, XLogP of -1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride is sourced from PubChem (CID 162300042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).