1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile

C23H29F3N2 — CID 143480750

IUPAC1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile
SMILESCC1CCN(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)cc1
InChIInChI=1S/C9H9F3.C8H7N.C6H13N/c1-2-7-5-3-4-6-8(7)9(10,11)12;1-7-2-4-8(6-9)5-3-7;1-6-3-4-7(2)5-6/h3-6H,2H2,1H3;2-5H,1H3;6H,3-5H2,1-2H3
InChIKeyQMIQDXMPKCBPLK-UHFFFAOYSA-N
MW390.49 g/mol
LogP6.09
Rot. Bonds1

About 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile

1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile (PubChem CID 143480750) has the molecular formula C23H29F3N2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile.

Molecular Properties

Compound Name1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile
PubChem CID143480750
Molecular FormulaC23H29F3N2
Molecular Weight390.49 g/mol
Exact Mass390.23
IUPAC Name1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile
SMILESCC1CCN(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)cc1
InChIInChI=1S/C9H9F3.C8H7N.C6H13N/c1-2-7-5-3-4-6-8(7)9(10,11)12;1-7-2-4-8(6-9)5-3-7;1-6-3-4-7(2)5-6/h3-6H,2H2,1H3;2-5H,1H3;6H,3-5H2,1-2H3
InChIKeyQMIQDXMPKCBPLK-UHFFFAOYSA-N
XLogP6.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4'-{3[(2R)-2-Methyl-pyrrolidin-1-yl]-cis-cyclobutyl}-biphenyl-4-carbonitrile
CID 11973711
1-Methyl-3-[2-(4-methylphenyl)phenyl]pyrrolidine
CID 46205701
2-(1-Ethylpyrrolidin-3-yl)-2,2-diphenylacetonitrile
CID 57132823
5-[Methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 10272469
2-(1-Propylpiperidin-4-YL)-6-(trifluoromethyl)benzonitrile
CID 11543903
2-(1-Ethylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile
CID 11601609
5-[Ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 19384670
4-(1-Benzylpyrrolidin-3-yl)-2,5-difluorobenzonitrile
CID 19915203
1-[3-[4-(2-Fluorophenyl)phenyl]butyl]pyrrolidine
CID 20301986
1-[(Z)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enyl]pyrrolidine
CID 20302166
1-[3-[4-(2,4-Difluorophenyl)phenyl]butyl]pyrrolidine
CID 20302733
1-[3-[4-(4-Fluorophenyl)phenyl]butyl]pyrrolidine
CID 20302818

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile?
The IUPAC name of 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile (CID 143480750) is 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile.
What is the SMILES notation for 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile?
The canonical SMILES for 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile is CC1CCN(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)cc1.
What is the InChIKey of 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile?
The InChIKey is QMIQDXMPKCBPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C8H7N.C6H13N/c1-2-7-5-3-4-6-8(7)9(10,11)12;1-7-2-4-8(6-9)5-3-7;1-6-3-4-7(2)5-6/h3-6H,2H2,1H3;2-5H,1H3;6H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile?
1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile has a molecular weight of 390.49 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile is sourced from PubChem (CID 143480750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).