[1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C16H16F3N3O3 — CID 141490748

IUPAC[1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1cc(-n2cnc(C=O)c2)cc(C(F)(F)F)c1)OC(N)=O
InChIInChI=1S/C16H16F3N3O3/c1-15(2,25-14(20)24)6-10-3-11(16(17,18)19)5-13(4-10)22-7-12(8-23)21-9-22/h3-5,7-9H,6H2,1-2H3,(H2,20,24)
InChIKeyVVMREEXOPDNQIR-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.12
Rot. Bonds5

About [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

[1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 141490748) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID141490748
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name[1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1cc(-n2cnc(C=O)c2)cc(C(F)(F)F)c1)OC(N)=O
InChIInChI=1S/C16H16F3N3O3/c1-15(2,25-14(20)24)6-10-3-11(16(17,18)19)5-13(4-10)22-7-12(8-23)21-9-22/h3-5,7-9H,6H2,1-2H3,(H2,20,24)
InChIKeyVVMREEXOPDNQIR-UHFFFAOYSA-N
XLogP3.12
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
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 [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 141490748) is [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1cc(-n2cnc(C=O)c2)cc(C(F)(F)F)c1)OC(N)=O.
What is the InChIKey of [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is VVMREEXOPDNQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-15(2,25-14(20)24)6-10-3-11(16(17,18)19)5-13(4-10)22-7-12(8-23)21-9-22/h3-5,7-9H,6H2,1-2H3,(H2,20,24).
What are the key properties of [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 355.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-formylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 141490748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).