3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

C13H16F3N3 — CID 138534949

IUPAC3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESFC(F)(F)C1=CC=C2N=CN(CN3CCCC3)C2C1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)10-3-4-11-12(7-10)19(8-17-11)9-18-5-1-2-6-18/h3-4,8,12H,1-2,5-7,9H2
InChIKeyYGUOHNLDSDYTKU-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.53
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (PubChem CID 138534949) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
PubChem CID138534949
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESFC(F)(F)C1=CC=C2N=CN(CN3CCCC3)C2C1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)10-3-4-11-12(7-10)19(8-17-11)9-18-5-1-2-6-18/h3-4,8,12H,1-2,5-7,9H2
InChIKeyYGUOHNLDSDYTKU-UHFFFAOYSA-N
XLogP2.53
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (CID 138534949) is 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is FC(F)(F)C1=CC=C2N=CN(CN3CCCC3)C2C1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The InChIKey is YGUOHNLDSDYTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c14-13(15,16)10-3-4-11-12(7-10)19(8-17-11)9-18-5-1-2-6-18/h3-4,8,12H,1-2,5-7,9H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole has a molecular weight of 271.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 138534949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).