1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)

C15H17F6NO4 — CID 87362755

IUPAC1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H15N.2C2HF3O2/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;2*3-2(4,5)1(6)7/h1-3,6-7H,4-5,8-10H2;2*(H,6,7)
InChIKeyLAIIADWGPZSWGO-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.55
Rot. Bonds2

About 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)

1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87362755) has the molecular formula C15H17F6NO4 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87362755
Molecular FormulaC15H17F6NO4
Molecular Weight389.29 g/mol
Exact Mass389.11
IUPAC Name1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H15N.2C2HF3O2/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;2*3-2(4,5)1(6)7/h1-3,6-7H,4-5,8-10H2;2*(H,6,7)
InChIKeyLAIIADWGPZSWGO-UHFFFAOYSA-N
XLogP3.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid) (CID 87362755) is 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LAIIADWGPZSWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.2C2HF3O2/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;2*3-2(4,5)1(6)7/h1-3,6-7H,4-5,8-10H2;2*(H,6,7).
What are the key properties of 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid)?
1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 389.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87362755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).