3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide

C13H13F3N4 — CID 103370864

IUPAC3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(Cn1ccnc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3N4/c14-13(15,16)10(11(17)18)8-20-7-6-19-12(20)9-4-2-1-3-5-9/h1-7,10H,8H2,(H3,17,18)
InChIKeyAJQKWXIIVQZMOP-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.66
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide

3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide (PubChem CID 103370864) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide
PubChem CID103370864
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(Cn1ccnc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3N4/c14-13(15,16)10(11(17)18)8-20-7-6-19-12(20)9-4-2-1-3-5-9/h1-7,10H,8H2,(H3,17,18)
InChIKeyAJQKWXIIVQZMOP-UHFFFAOYSA-N
XLogP2.66
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2-phenylimidazol-1-yl)propanimidamide
CID 61071225
1-(2-phenylimidazol-1-yl)butan-2-ol
CID 58743669
1-(2-phenylimidazol-1-yl)propan-2-ol
CID 58743625
2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370856
2-(2-phenylimidazol-1-yl)ethanethioamide
CID 61069936
1-(4-aminophenyl)-2-(2-phenylimidazol-1-yl)ethanol
CID 62265055
1-(2,6-difluorophenyl)-2-(2-phenylimidazol-1-yl)ethanol
CID 111440105
3,3,3-trifluoro-2-[(N-methylanilino)methyl]propanimidamide
CID 103370527
1-(2-phenylimidazol-1-yl)pentan-2-ol
CID 62043887
3,3,3-trifluoro-2-(2-pyridin-2-ylethoxymethyl)propanimidamide
CID 103370979
2-methyl-3-(2-phenylimidazol-1-yl)propanenitrile
CID 55139509
1,1,1-trifluoro-3-(2-pyridin-4-ylimidazol-1-yl)propan-2-ol
CID 86792569

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide (CID 103370864) is 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide is [H]/N=C(\N)C(Cn1ccnc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide?
The InChIKey is AJQKWXIIVQZMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c14-13(15,16)10(11(17)18)8-20-7-6-19-12(20)9-4-2-1-3-5-9/h1-7,10H,8H2,(H3,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide has a molecular weight of 282.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-phenylimidazol-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103370864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).