2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole

C15H22F3N3O — CID 129351470

IUPAC2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESFC(F)(F)COCCN1CCC[C@H]1c1nc2c([nH]1)CCCC2
InChIInChI=1S/C15H22F3N3O/c16-15(17,18)10-22-9-8-21-7-3-6-13(21)14-19-11-4-1-2-5-12(11)20-14/h13H,1-10H2,(H,19,20)/t13-/m0/s1
InChIKeyZDYWGFHFDQVSPQ-ZDUSSCGKSA-N
MW317.36 g/mol
LogP3.00
Rot. Bonds5

About 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole

2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 129351470) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID129351470
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESFC(F)(F)COCCN1CCC[C@H]1c1nc2c([nH]1)CCCC2
InChIInChI=1S/C15H22F3N3O/c16-15(17,18)10-22-9-8-21-7-3-6-13(21)14-19-11-4-1-2-5-12(11)20-14/h13H,1-10H2,(H,19,20)/t13-/m0/s1
InChIKeyZDYWGFHFDQVSPQ-ZDUSSCGKSA-N
XLogP3.00
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole (CID 129351470) is 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole is FC(F)(F)COCCN1CCC[C@H]1c1nc2c([nH]1)CCCC2.
What is the InChIKey of 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is ZDYWGFHFDQVSPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22F3N3O/c16-15(17,18)10-22-9-8-21-7-3-6-13(21)14-19-11-4-1-2-5-12(11)20-14/h13H,1-10H2,(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 317.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 129351470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).