1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane

C16H26F3NO — CID 178143402

IUPAC1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane
SMILESCC(C)O.CC(F)(F)F.c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H15N.C3H8O.C2H3F3/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-3(2)4;1-2(3,4)5/h1-3,6-7H,4-5,8-10H2;3-4H,1-2H3;1H3
InChIKeyAOOPUJHPOIZKPO-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.24
Rot. Bonds2

About 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane

1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane (PubChem CID 178143402) has the molecular formula C16H26F3NO and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane.

Molecular Properties

Compound Name1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane
PubChem CID178143402
Molecular FormulaC16H26F3NO
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane
SMILESCC(C)O.CC(F)(F)F.c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H15N.C3H8O.C2H3F3/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-3(2)4;1-2(3,4)5/h1-3,6-7H,4-5,8-10H2;3-4H,1-2H3;1H3
InChIKeyAOOPUJHPOIZKPO-UHFFFAOYSA-N
XLogP4.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane?
The IUPAC name of 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane (CID 178143402) is 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane.
What is the SMILES notation for 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane?
The canonical SMILES for 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane is CC(C)O.CC(F)(F)F.c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane?
The InChIKey is AOOPUJHPOIZKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C3H8O.C2H3F3/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-3(2)4;1-2(3,4)5/h1-3,6-7H,4-5,8-10H2;3-4H,1-2H3;1H3.
What are the key properties of 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane?
1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane has a molecular weight of 305.38 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidine;propan-2-ol;1,1,1-trifluoroethane is sourced from PubChem (CID 178143402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).