5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde

C14H14F3N3O2 — CID 20526806

IUPAC5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
SMILESCN(C)c1c(C=O)n(-c2cccc(C(F)(F)F)c2)c(=O)n1C
InChIInChI=1S/C14H14F3N3O2/c1-18(2)12-11(8-21)20(13(22)19(12)3)10-6-4-5-9(7-10)14(15,16)17/h4-8H,1-3H3
InChIKeyYTFQRKONYQKYQM-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.07
Rot. Bonds3

About 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde

5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde (PubChem CID 20526806) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
PubChem CID20526806
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
SMILESCN(C)c1c(C=O)n(-c2cccc(C(F)(F)F)c2)c(=O)n1C
InChIInChI=1S/C14H14F3N3O2/c1-18(2)12-11(8-21)20(13(22)19(12)3)10-6-4-5-9(7-10)14(15,16)17/h4-8H,1-3H3
InChIKeyYTFQRKONYQKYQM-UHFFFAOYSA-N
XLogP2.07
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
The IUPAC name of 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde (CID 20526806) is 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
The canonical SMILES for 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde is CN(C)c1c(C=O)n(-c2cccc(C(F)(F)F)c2)c(=O)n1C.
What is the InChIKey of 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
The InChIKey is YTFQRKONYQKYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-18(2)12-11(8-21)20(13(22)19(12)3)10-6-4-5-9(7-10)14(15,16)17/h4-8H,1-3H3.
What are the key properties of 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde has a molecular weight of 313.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-1-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 20526806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).