4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide

C17H18Cl2F3N3O2 — CID 56510109

IUPAC4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)CCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2F3N3O2/c1-24(10-14-23-7-8-25(14)11-17(20,21)22)15(26)6-3-9-27-13-5-2-4-12(18)16(13)19/h2,4-5,7-8H,3,6,9-11H2,1H3
InChIKeyVVMKZJPJKDBXSQ-UHFFFAOYSA-N
MW424.25 g/mol
LogP4.57
Rot. Bonds8

About 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide

4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide (PubChem CID 56510109) has the molecular formula C17H18Cl2F3N3O2 and a molecular weight of 424.25 g/mol. Its IUPAC name is 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide
PubChem CID56510109
Molecular FormulaC17H18Cl2F3N3O2
Molecular Weight424.25 g/mol
Exact Mass423.07
IUPAC Name4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)CCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2F3N3O2/c1-24(10-14-23-7-8-25(14)11-17(20,21)22)15(26)6-3-9-27-13-5-2-4-12(18)16(13)19/h2,4-5,7-8H,3,6,9-11H2,1H3
InChIKeyVVMKZJPJKDBXSQ-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide?
The IUPAC name of 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide (CID 56510109) is 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide.
What is the SMILES notation for 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide?
The canonical SMILES for 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide is CN(Cc1nccn1CC(F)(F)F)C(=O)CCCOc1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide?
The InChIKey is VVMKZJPJKDBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N3O2/c1-24(10-14-23-7-8-25(14)11-17(20,21)22)15(26)6-3-9-27-13-5-2-4-12(18)16(13)19/h2,4-5,7-8H,3,6,9-11H2,1H3.
What are the key properties of 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide?
4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide has a molecular weight of 424.25 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenoxy)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide is sourced from PubChem (CID 56510109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).