3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal

C18H23F3N2O3 — CID 89046549

IUPAC3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal
SMILESCC(C)(C)Cc1nc2cc(C(O)CC=O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)11-16-22-13-10-12(15(25)6-8-24)4-5-14(13)23(16)7-9-26-18(19,20)21/h4-5,8,10,15,25H,6-7,9,11H2,1-3H3
InChIKeyUKACCVZRDZEIDW-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.78
Rot. Bonds7

About 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal

3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal (PubChem CID 89046549) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal
PubChem CID89046549
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal
SMILESCC(C)(C)Cc1nc2cc(C(O)CC=O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)11-16-22-13-10-12(15(25)6-8-24)4-5-14(13)23(16)7-9-26-18(19,20)21/h4-5,8,10,15,25H,6-7,9,11H2,1-3H3
InChIKeyUKACCVZRDZEIDW-UHFFFAOYSA-N
XLogP3.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.78
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 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal?
The IUPAC name of 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal (CID 89046549) is 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal.
What is the SMILES notation for 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal?
The canonical SMILES for 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal is CC(C)(C)Cc1nc2cc(C(O)CC=O)ccc2n1CCOC(F)(F)F.
What is the InChIKey of 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal?
The InChIKey is UKACCVZRDZEIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)11-16-22-13-10-12(15(25)6-8-24)4-5-14(13)23(16)7-9-26-18(19,20)21/h4-5,8,10,15,25H,6-7,9,11H2,1-3H3.
What are the key properties of 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal?
3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal has a molecular weight of 372.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal is sourced from PubChem (CID 89046549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).