1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile

C25H30F6N2 — CID 143480673

IUPAC1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCCN1CCC(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N.C9H9F3.C7H15N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-2-7-5-3-4-6-8(7)9(10,11)12;1-3-8-5-4-7(2)6-8/h2-4H,1H3;3-6H,2H2,1H3;7H,3-6H2,1-2H3
InChIKeyZTNPZIUTGVQGGR-UHFFFAOYSA-N
MW472.52 g/mol
LogP7.50
Rot. Bonds2

About 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile

1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 143480673) has the molecular formula C25H30F6N2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID143480673
Molecular FormulaC25H30F6N2
Molecular Weight472.52 g/mol
Exact Mass472.23
IUPAC Name1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCCN1CCC(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N.C9H9F3.C7H15N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-2-7-5-3-4-6-8(7)9(10,11)12;1-3-8-5-4-7(2)6-8/h2-4H,1H3;3-6H,2H2,1H3;7H,3-6H2,1-2H3
InChIKeyZTNPZIUTGVQGGR-UHFFFAOYSA-N
XLogP7.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile (CID 143480673) is 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile is CCN1CCC(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZTNPZIUTGVQGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N.C9H9F3.C7H15N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-2-7-5-3-4-6-8(7)9(10,11)12;1-3-8-5-4-7(2)6-8/h2-4H,1H3;3-6H,2H2,1H3;7H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile?
1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 472.52 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143480673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).